4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile

C348H134F22N72S4 — CID 172924098

About 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile

4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile (PubChem CID 172924098) has the molecular formula C348H134F22N72S4 and a molecular weight of 5869.63 g/mol. Its IUPAC name is 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile
• PubChem CID: 172924098
• Molecular Formula: C348H134F22N72S4
• Molecular Weight: 5869.63 g/mol
• Exact Mass: 5865.12
• IUPAC Name: 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)nc(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)nc(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C#N)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc([N+]#[C-])c(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)s3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)s2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)nc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(F)nc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc4ccccc4c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc4ccccc4c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc(-c3cc(F)nc(F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(F)nc(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc(C#N)c(F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc([N+]#[C-])c(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc(C(F)(F)F)s3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc(C)s5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc(F)nc3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc(F)nc5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc4ccccc4c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc6ccccc6c5)ccc4c3nc12
• InChI: InChI=1S/C44H20N6.C40H20N6.C38H12F2N8.C34H10F4N8.C34H13F3N6S2.2C34H12F2N8.C30H10F4N8.C30H13F3N6S2.C30H12F2N8/c1-47-37(23-45)39-35-21-31(29-13-11-25-7-3-5-9-27(25)19-29)15-17-33(35)41-43(39)49-42-34-18-16-32(30-14-12-26-8-4-6-10-28(26)20-30)22-36(34)40(44(42)50-41)38(24-46)48-2;1-41-45-37-33-21-29(27-13-11-23-7-3-5-9-25(23)19-27)15-17-31(33)35-39(37)43-36-32-18-16-30(22-34(32)38(46-42-2)40(36)44-35)28-14-12-24-8-4-6-10-26(24)20-28;1-44-30-11-8-22(15-29(30)40)20-7-10-25-27(13-20)34(32(18-43)46-3)38-36(25)48-37-33(31(17-42)45-2)26-12-19(6-9-24(26)35(37)47-38)21-4-5-23(16-41)28(39)14-21;1-41-23(13-39)29-21-7-15(17-9-25(35)43-26(36)10-17)3-5-19(21)31-33(29)45-32-20-6-4-16(18-11-27(37)44-28(38)12-18)8-22(20)30(34(32)46-31)24(14-40)42-2;1-16-4-9-25(44-16)17-5-7-19-21(12-17)28(23(14-38)40-2)32-30(19)42-33-29(24(15-39)41-3)22-13-18(6-8-20(22)31(33)43-32)26-10-11-27(45-26)34(35,36)37;1-39-25(13-37)29-23-11-17(19-5-9-27(35)41-15-19)3-7-21(23)31-33(29)43-32-22-8-4-18(20-6-10-28(36)42-16-20)12-24(22)30(34(32)44-31)26(14-38)40-2;1-38-28-11-8-20(15-27(28)36)18-7-10-23-25(13-18)32(44-40-3)34-30(23)42-33-29(41-34)22-9-6-17(12-24(22)31(33)43-39-2)19-4-5-21(16-37)26(35)14-19;1-35-41-27-19-7-13(15-9-21(31)37-22(32)10-15)3-5-17(19)25-29(27)39-26-18-6-4-14(16-11-23(33)38-24(34)12-16)8-20(18)28(42-36-2)30(26)40-25;1-14-4-9-21(40-14)15-5-7-17-19(12-15)26(38-34-2)28-24(17)36-29-25(37-28)18-8-6-16(13-20(18)27(29)39-35-3)22-10-11-23(41-22)30(31,32)33;1-33-39-27-21-11-15(17-5-9-23(31)35-13-17)3-7-19(21)25-29(27)37-26-20-8-4-16(18-6-10-24(32)36-14-18)12-22(20)28(40-34-2)30(26)38-25/h3-22H;3-22H;4-15H;3-12H;4-13H,1H3;3-12,15-16H;4-15H;3-12H;4-13H,1H3;3-14H/b39-37-,40-38+;45-37-,46-38+;33-31-,34-32+;29-23-,30-24+;28-23+,29-24-;29-25-,30-26+;43-31-,44-32+;41-27-,42-28+;38-26+,39-27-;39-27-,40-28+
• InChIKey: XQVBCOOWDXSXHL-CYUHQUCLSA-N
• XLogP: 80.47
• TPSA: 865.92 Ų
• H-Bond Acceptors: 54
• Rotatable Bonds: 20
• Heavy Atoms: 446
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5869.63
LogP ≤ 5	80.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile?

The IUPAC name of 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile (CID 172924098) is 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile.

What is the SMILES notation for 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile?

The canonical SMILES for 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3cc(F)nc(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2cc(F)nc(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C#N)c(F)c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc([N+]#[C-])c(F)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)s3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)s2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(F)nc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(F)nc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc4ccccc4c3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc4ccccc4c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc(-c3cc(F)nc(F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cc(F)nc(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc(C#N)c(F)c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc([N+]#[C-])c(F)c5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc(C(F)(F)F)s3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc(C)s5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc(F)nc3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc(F)nc5)ccc4c3nc12.[C-]#[N+]/N=c1/c2cc(-c3ccc4ccccc4c3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5ccc6ccccc6c5)ccc4c3nc12.

What is the InChIKey of 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile?

The InChIKey is XQVBCOOWDXSXHL-CYUHQUCLSA-N. The full InChI is InChI=1S/C44H20N6.C40H20N6.C38H12F2N8.C34H10F4N8.C34H13F3N6S2.2C34H12F2N8.C30H10F4N8.C30H13F3N6S2.C30H12F2N8/c1-47-37(23-45)39-35-21-31(29-13-11-25-7-3-5-9-27(25)19-29)15-17-33(35)41-43(39)49-42-34-18-16-32(30-14-12-26-8-4-6-10-28(26)20-30)22-36(34)40(44(42)50-41)38(24-46)48-2;1-41-45-37-33-21-29(27-13-11-23-7-3-5-9-25(23)19-27)15-17-31(33)35-39(37)43-36-32-18-16-30(22-34(32)38(46-42-2)40(36)44-35)28-14-12-24-8-4-6-10-26(24)20-28;1-44-30-11-8-22(15-29(30)40)20-7-10-25-27(13-20)34(32(18-43)46-3)38-36(25)48-37-33(31(17-42)45-2)26-12-19(6-9-24(26)35(37)47-38)21-4-5-23(16-41)28(39)14-21;1-41-23(13-39)29-21-7-15(17-9-25(35)43-26(36)10-17)3-5-19(21)31-33(29)45-32-20-6-4-16(18-11-27(37)44-28(38)12-18)8-22(20)30(34(32)46-31)24(14-40)42-2;1-16-4-9-25(44-16)17-5-7-19-21(12-17)28(23(14-38)40-2)32-30(19)42-33-29(24(15-39)41-3)22-13-18(6-8-20(22)31(33)43-32)26-10-11-27(45-26)34(35,36)37;1-39-25(13-37)29-23-11-17(19-5-9-27(35)41-15-19)3-7-21(23)31-33(29)43-32-22-8-4-18(20-6-10-28(36)42-16-20)12-24(22)30(34(32)44-31)26(14-38)40-2;1-38-28-11-8-20(15-27(28)36)18-7-10-23-25(13-18)32(44-40-3)34-30(23)42-33-29(41-34)22-9-6-17(12-24(22)31(33)43-39-2)19-4-5-21(16-37)26(35)14-19;1-35-41-27-19-7-13(15-9-21(31)37-22(32)10-15)3-5-17(19)25-29(27)39-26-18-6-4-14(16-11-23(33)38-24(34)12-16)8-20(18)28(42-36-2)30(26)40-25;1-14-4-9-21(40-14)15-5-7-17-19(12-15)26(38-34-2)28-24(17)36-29-25(37-28)18-8-6-16(13-20(18)27(29)39-35-3)22-10-11-23(41-22)30(31,32)33;1-33-39-27-21-11-15(17-5-9-23(31)35-13-17)3-7-19(21)25-29(27)37-26-20-8-4-16(18-6-10-24(32)36-14-18)12-22(20)28(40-34-2)30(26)38-25/h3-22H;3-22H;4-15H;3-12H;4-13H,1H3;3-12,15-16H;4-15H;3-12H;4-13H,1H3;3-14H/b39-37-,40-38+;45-37-,46-38+;33-31-,34-32+;29-23-,30-24+;28-23+,29-24-;29-25-,30-26+;43-31-,44-32+;41-27-,42-28+;38-26+,39-27-;39-27-,40-28+.

What are the key properties of 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile?

4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile has a molecular weight of 5869.63 g/mol, XLogP of 80.47, 20 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(10Z,20E)-10,20-bis[cyano(isocyano)methylidene]-17-(3-fluoro-4-isocyanophenyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]-2-fluorobenzonitrile;7,17-bis(2,6-difluoro-4-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;7,17-bis(6-fluoro-3-pyridinyl)-10-N,20-N-diisocyano-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(2,6-difluoro-4-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-bis(6-fluoro-3-pyridinyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7,17-dinaphthalen-2-yl-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;10-N,20-N-diisocyano-7-(5-methylthiophen-2-yl)-17-[5-(trifluoromethyl)thiophen-2-yl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-10,20-diimine;2-fluoro-4-[(10Z,20E)-17-(3-fluoro-4-isocyanophenyl)-10,20-bis(isocyanoimino)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]benzonitrile is sourced from PubChem (CID 172924098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).