(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine

C302H178F16N32S3 — CID 172930356

About (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine

(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine (PubChem CID 172930356) has the molecular formula C302H178F16N32S3 and a molecular weight of 4655.14 g/mol. Its IUPAC name is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine
• PubChem CID: 172930356
• Molecular Formula: C302H178F16N32S3
• Molecular Weight: 4655.14 g/mol
• Exact Mass: 4651.38
• IUPAC Name: (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine
• SMILES: [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3F)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5F)ccc4c3nc12.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccccc6)c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)s2)cc1.c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccc(-c6ccc(N(c7ccc(N(c8ccccc8)c8ccc(-c9ccc(-c%10ccccc%10)s9)cc8)cc7)c7cccc8ccccc78)cc6)cc5)c5cccc6ccccc56)cc4)cc3)s2)cc1
• InChI: InChI=1S/C88H62N4S2.C70H52N4S.C38H15F5N6.C38H17F3N6.C34H15F5N6.C34H17F3N6/c1-5-21-67(22-6-1)85-59-61-87(93-85)69-39-47-73(48-40-69)89(71-27-9-3-10-28-71)75-51-55-79(56-52-75)91(83-33-17-25-65-19-13-15-31-81(65)83)77-43-35-63(36-44-77)64-37-45-78(46-38-64)92(84-34-18-26-66-20-14-16-32-82(66)84)80-57-53-76(54-58-80)90(72-29-11-4-12-30-72)74-49-41-70(42-50-74)88-62-60-86(94-88)68-23-7-2-8-24-68;1-7-19-55(20-8-1)69-51-52-70(75-69)56-35-41-64(42-36-56)74(68-49-45-66(46-50-68)72(59-25-13-4-14-26-59)60-27-15-5-16-28-60)63-39-33-54(34-40-63)53-31-37-62(38-32-53)73(61-29-17-6-18-30-61)67-47-43-65(44-48-67)71(57-21-9-2-10-22-57)58-23-11-3-12-24-58;1-18-4-8-22(28(39)12-18)19-5-9-24-26(13-19)32(30(16-44)46-2)36-34(24)48-37-33(31(17-45)47-3)27-14-20(6-10-25(27)35(37)49-36)23-11-7-21(15-29(23)40)38(41,42)43;1-20-4-6-21(7-5-20)23-10-14-26-28(16-23)32(30(18-42)44-2)36-34(26)46-37-33(31(19-43)45-3)29-17-24(11-15-27(29)35(37)47-36)22-8-12-25(13-9-22)38(39,40)41;1-16-3-7-20(26(35)11-16)18-5-9-23-25(13-18)31(45-41-2)33-30(23)43-32-28(42-15-40)24-12-17(4-8-22(24)29(32)44-33)21-10-6-19(14-27(21)36)34(37,38)39;1-18-3-5-19(6-4-18)22-10-14-25-27(16-22)31(43-39-2)33-30(25)41-32-28(40-17-38)26-15-21(9-13-24(26)29(32)42-33)20-7-11-23(12-8-20)34(35,36)37/h1-62H;1-52H;4-15H,1H3;4-17H,1H3;3-14H,1H3;3-16H,1H3/b;;2*32-30+,33-31-;42-28+,45-31+;40-28+,43-31+
• InChIKey: DNUJYKMKFFCURC-HHNIZTJQSA-N
• XLogP: 82.01
• TPSA: 347.38 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 40
• Heavy Atoms: 353
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4655.14
LogP ≤ 5	82.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine?

The IUPAC name of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine (CID 172930356) is (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine.

What is the SMILES notation for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine?

The canonical SMILES for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3F)ccc2-c2nc3c(nc21)-c1ccc(-c2ccc(C)cc2F)cc1/C3=C(/C#N)[N+]#[C-].[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3nc12.[C-]#[N+]/N=c1\c2cc(-c3ccc(C)cc3F)ccc2c2nc3/c(=N/C#N)c4cc(-c5ccc(C(F)(F)F)cc5F)ccc4c3nc12.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccccc6)c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)s2)cc1.c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccc(N(c5ccc(-c6ccc(N(c7ccc(N(c8ccccc8)c8ccc(-c9ccc(-c%10ccccc%10)s9)cc8)cc7)c7cccc8ccccc78)cc6)cc5)c5cccc6ccccc56)cc4)cc3)s2)cc1.

What is the InChIKey of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine?

The InChIKey is DNUJYKMKFFCURC-HHNIZTJQSA-N. The full InChI is InChI=1S/C88H62N4S2.C70H52N4S.C38H15F5N6.C38H17F3N6.C34H15F5N6.C34H17F3N6/c1-5-21-67(22-6-1)85-59-61-87(93-85)69-39-47-73(48-40-69)89(71-27-9-3-10-28-71)75-51-55-79(56-52-75)91(83-33-17-25-65-19-13-15-31-81(65)83)77-43-35-63(36-44-77)64-37-45-78(46-38-64)92(84-34-18-26-66-20-14-16-32-82(66)84)80-57-53-76(54-58-80)90(72-29-11-4-12-30-72)74-49-41-70(42-50-74)88-62-60-86(94-88)68-23-7-2-8-24-68;1-7-19-55(20-8-1)69-51-52-70(75-69)56-35-41-64(42-36-56)74(68-49-45-66(46-50-68)72(59-25-13-4-14-26-59)60-27-15-5-16-28-60)63-39-33-54(34-40-63)53-31-37-62(38-32-53)73(61-29-17-6-18-30-61)67-47-43-65(44-48-67)71(57-21-9-2-10-22-57)58-23-11-3-12-24-58;1-18-4-8-22(28(39)12-18)19-5-9-24-26(13-19)32(30(16-44)46-2)36-34(24)48-37-33(31(17-45)47-3)27-14-20(6-10-25(27)35(37)49-36)23-11-7-21(15-29(23)40)38(41,42)43;1-20-4-6-21(7-5-20)23-10-14-26-28(16-23)32(30(18-42)44-2)36-34(26)46-37-33(31(19-43)45-3)29-17-24(11-15-27(29)35(37)47-36)22-8-12-25(13-9-22)38(39,40)41;1-16-3-7-20(26(35)11-16)18-5-9-23-25(13-18)31(45-41-2)33-30(23)43-32-28(42-15-40)24-12-17(4-8-22(24)29(32)44-33)21-10-6-19(14-27(21)36)34(37,38)39;1-18-3-5-19(6-4-18)22-10-14-25-27(16-22)31(43-39-2)33-30(25)41-32-28(40-17-38)26-15-21(9-13-24(26)29(32)42-33)20-7-11-23(12-8-20)34(35,36)37/h1-62H;1-52H;4-15H,1H3;4-17H,1H3;3-14H,1H3;3-16H,1H3/b;;2*32-30+,33-31-;42-28+,45-31+;40-28+,43-31+.

What are the key properties of (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine?

(2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine has a molecular weight of 4655.14 g/mol, XLogP of 82.01, 40 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(20Z)-20-[cyano(isocyano)methylidene]-7-(2-fluoro-4-methylphenyl)-17-[2-fluoro-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-[(20Z)-20-[cyano(isocyano)methylidene]-7-(4-methylphenyl)-17-[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;[(20E)-17-(2-fluoro-4-methylphenyl)-7-[2-fluoro-4-(trifluoromethyl)phenyl]-20-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-10-ylidene]cyanamide;[(20E)-20-isocyanoimino-17-(4-methylphenyl)-7-[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]cyanamide;4-N-naphthalen-1-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)anilino]phenyl]phenyl]-1-N-phenyl-1-N-[4-(5-phenylthiophen-2-yl)phenyl]benzene-1,4-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(5-phenylthiophen-2-yl)anilino]phenyl]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 172930356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).