[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide

C258H126F24N36 — CID 172928885

IUPAC[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2cccc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(C)c5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3cc(C)cc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3cc12.[C-]#[N+]/N=c1\c2ccc(-c3ccc(C)cc3)cc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3nc12
InChIInChI=1S/C40H19F3N4.C38H20F6N4.2C38H17F3N6.C36H19F3N4.2C34H17F3N6/c1-22-4-6-23(7-5-22)25-10-14-28-30-18-35-31(19-34(30)38(32(28)16-25)36(20-44)46-2)29-15-11-26(17-33(29)39(35)37(21-45)47-3)24-8-12-27(13-9-24)40(41,42)43;1-19-8-20(2)10-23(9-19)21-4-7-28-30-16-33-29(17-34(30)36(48-46-3)32(28)14-21)27-6-5-22(13-31(27)35(33)47-18-45)24-11-25(37(39,40)41)15-26(12-24)38(42,43)44;1-20-4-6-21(7-5-20)24-10-14-26-29(17-24)35-36(32(26)30(18-42)44-2)46-34-27-15-11-23(22-8-12-25(13-9-22)38(39,40)41)16-28(27)33(37(34)47-35)31(19-43)45-3;1-20-5-4-6-22(15-20)24-10-14-27-29(17-24)33(31(19-43)45-3)37-35(27)47-36-32(30(18-42)44-2)28-16-23(9-13-26(28)34(36)46-37)21-7-11-25(12-8-21)38(39,40)41;1-20-3-5-21(6-4-20)24-10-14-27-29-17-32-28(18-33(29)35(43-41-2)31(27)16-24)26-13-9-23(15-30(26)34(32)42-19-40)22-7-11-25(12-8-22)36(37,38)39;1-18-5-4-6-20(15-18)22-10-14-25-27(17-22)31(43-39-3)33-29(25)41-32-28(40-33)24-13-9-21(16-26(24)30(32)42-38-2)19-7-11-23(12-8-19)34(35,36)37;1-18-3-5-19(6-4-18)22-10-14-25-27(16-22)30-33(31(25)43-39-2)41-29-24-13-9-21(15-26(24)28(40-17-38)32(29)42-30)20-7-11-23(12-8-20)34(35,36)37/h4-19H,1H3;4-17H,1-2H3;2*4-17H,1H3;3-18H,1H3;4-17H,1H3;3-16H,1H3/b38-36+,39-37-;47-35+,48-36+;32-30+,33-31-;32-30-,33-31+;42-34+,43-35+;42-30-,43-31+;40-28+,43-31+
InChIKeyOBJUOSPCKRWEGF-NVZSCMQSSA-N
MW4186.05 g/mol
LogP64.79
Rot. Bonds14

About [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide

[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 172928885) has the molecular formula C258H126F24N36 and a molecular weight of 4186.05 g/mol. Its IUPAC name is [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID172928885
Molecular FormulaC258H126F24N36
Molecular Weight4186.05 g/mol
Exact Mass4183.06
IUPAC Name[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2cccc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(C)c5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3cc(C)cc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3cc12.[C-]#[N+]/N=c1\c2ccc(-c3ccc(C)cc3)cc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3nc12
InChIInChI=1S/C40H19F3N4.C38H20F6N4.2C38H17F3N6.C36H19F3N4.2C34H17F3N6/c1-22-4-6-23(7-5-22)25-10-14-28-30-18-35-31(19-34(30)38(32(28)16-25)36(20-44)46-2)29-15-11-26(17-33(29)39(35)37(21-45)47-3)24-8-12-27(13-9-24)40(41,42)43;1-19-8-20(2)10-23(9-19)21-4-7-28-30-16-33-29(17-34(30)36(48-46-3)32(28)14-21)27-6-5-22(13-31(27)35(33)47-18-45)24-11-25(37(39,40)41)15-26(12-24)38(42,43)44;1-20-4-6-21(7-5-20)24-10-14-26-29(17-24)35-36(32(26)30(18-42)44-2)46-34-27-15-11-23(22-8-12-25(13-9-22)38(39,40)41)16-28(27)33(37(34)47-35)31(19-43)45-3;1-20-5-4-6-22(15-20)24-10-14-27-29(17-24)33(31(19-43)45-3)37-35(27)47-36-32(30(18-42)44-2)28-16-23(9-13-26(28)34(36)46-37)21-7-11-25(12-8-21)38(39,40)41;1-20-3-5-21(6-4-20)24-10-14-27-29-17-32-28(18-33(29)35(43-41-2)31(27)16-24)26-13-9-23(15-30(26)34(32)42-19-40)22-7-11-25(12-8-22)36(37,38)39;1-18-5-4-6-20(15-18)22-10-14-25-27(17-22)31(43-39-3)33-29(25)41-32-28(40-33)24-13-9-21(16-26(24)30(32)42-38-2)19-7-11-23(12-8-19)34(35,36)37;1-18-3-5-19(6-4-18)22-10-14-25-27(16-22)30-33(31(25)43-39-2)41-29-24-13-9-21(15-26(24)28(40-17-38)32(29)42-30)20-7-11-23(12-8-20)34(35,36)37/h4-19H,1H3;4-17H,1-2H3;2*4-17H,1H3;3-18H,1H3;4-17H,1H3;3-16H,1H3/b38-36+,39-37-;47-35+,48-36+;32-30+,33-31-;32-30-,33-31+;42-34+,43-35+;42-30-,43-31+;40-28+,43-31+
InChIKeyOBJUOSPCKRWEGF-NVZSCMQSSA-N
XLogP64.79
TPSA464.07 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms318
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004186.05
LogP ≤ 564.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide with MolForge

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What is the IUPAC name of [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 172928885) is [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1cc(-c2ccc(C)cc2)ccc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2cccc(C)c2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2c2nc3/c(=N/[N+]#[C-])c4cc(-c5cccc(C)c5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3cc(C)cc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3cc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)ccc2c2cc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3cc12.[C-]#[N+]/N=c1\c2ccc(-c3ccc(C)cc3)cc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3nc12.
What is the InChIKey of [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is OBJUOSPCKRWEGF-NVZSCMQSSA-N. The full InChI is InChI=1S/C40H19F3N4.C38H20F6N4.2C38H17F3N6.C36H19F3N4.2C34H17F3N6/c1-22-4-6-23(7-5-22)25-10-14-28-30-18-35-31(19-34(30)38(32(28)16-25)36(20-44)46-2)29-15-11-26(17-33(29)39(35)37(21-45)47-3)24-8-12-27(13-9-24)40(41,42)43;1-19-8-20(2)10-23(9-19)21-4-7-28-30-16-33-29(17-34(30)36(48-46-3)32(28)14-21)27-6-5-22(13-31(27)35(33)47-18-45)24-11-25(37(39,40)41)15-26(12-24)38(42,43)44;1-20-4-6-21(7-5-20)24-10-14-26-29(17-24)35-36(32(26)30(18-42)44-2)46-34-27-15-11-23(22-8-12-25(13-9-22)38(39,40)41)16-28(27)33(37(34)47-35)31(19-43)45-3;1-20-5-4-6-22(15-20)24-10-14-27-29(17-24)33(31(19-43)45-3)37-35(27)47-36-32(30(18-42)44-2)28-16-23(9-13-26(28)34(36)46-37)21-7-11-25(12-8-21)38(39,40)41;1-20-3-5-21(6-4-20)24-10-14-27-29-17-32-28(18-33(29)35(43-41-2)31(27)16-24)26-13-9-23(15-30(26)34(32)42-19-40)22-7-11-25(12-8-22)36(37,38)39;1-18-5-4-6-20(15-18)22-10-14-25-27(17-22)31(43-39-3)33-29(25)41-32-28(40-33)24-13-9-21(16-26(24)30(32)42-38-2)19-7-11-23(12-8-19)34(35,36)37;1-18-3-5-19(6-4-18)22-10-14-25-27(16-22)30-33(31(25)43-39-2)41-29-24-13-9-21(15-26(24)28(40-17-38)32(29)42-30)20-7-11-23(12-8-20)34(35,36)37/h4-19H,1H3;4-17H,1-2H3;2*4-17H,1H3;3-18H,1H3;4-17H,1H3;3-16H,1H3/b38-36+,39-37-;47-35+,48-36+;32-30+,33-31-;32-30-,33-31+;42-34+,43-35+;42-30-,43-31+;40-28+,43-31+.
What are the key properties of [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 4186.05 g/mol, XLogP of 64.79, 14 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide;(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(20E)-20-[cyano(isocyano)methylidene]-17-(3-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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-[(12Z)-12-[cyano(isocyano)methylidene]-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile;10-N,20-N-diisocyano-7-(3-methylphenyl)-17-[4-(trifluoromethyl)phenyl]-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-10,20-diimine;[(20E)-20-isocyanoimino-16-(4-methylphenyl)-7-[4-(trifluoromethyl)phenyl]-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]cyanamide;[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 172928885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).