2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C83H67BCl4N4O2S5 — CID 177395786

About 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 177395786) has the molecular formula C83H67BCl4N4O2S5 and a molecular weight of 1465.43 g/mol. Its IUPAC name is 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 177395786
• Molecular Formula: C83H67BCl4N4O2S5
• Molecular Weight: 1465.43 g/mol
• Exact Mass: 1462.27
• IUPAC Name: 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CCCCCCc1ccc(C2c3cc(/C=C4\C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)sc3-c3sc4c(c32)Sc2c(sc3c2C(c2ccc(CCCCCC)cc2)c2cc(/C=C5\C(=O)c6cc(Cl)c(Cl)cc6C5=C(C#N)C#N)sc2-3)B4c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
• InChI: InChI=1S/C83H67BCl4N4O2S5/c1-9-11-13-15-17-44-19-23-46(24-20-44)69-61-31-51(29-59-67(49(37-89)38-90)55-33-63(85)65(87)35-57(55)74(59)93)95-76(61)78-71(69)80-82(98-78)84(73-53(42(5)6)27-48(41(3)4)28-54(73)43(7)8)83-81(97-80)72-70(47-25-21-45(22-26-47)18-16-14-12-10-2)62-32-52(96-77(62)79(72)99-83)30-60-68(50(39-91)40-92)56-34-64(86)66(88)36-58(56)75(60)94/h19-36,41-43,69-70H,9-18H2,1-8H3/b59-29-,60-30-
• InChIKey: ASDWOVAYWACHOZ-GBDYQYMBSA-N
• XLogP: 23.63
• TPSA: 129.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.43
LogP ≤ 5	23.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 177395786) is 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCc1ccc(C2c3cc(/C=C4\C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)sc3-c3sc4c(c32)Sc2c(sc3c2C(c2ccc(CCCCCC)cc2)c2cc(/C=C5\C(=O)c6cc(Cl)c(Cl)cc6C5=C(C#N)C#N)sc2-3)B4c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1.

What is the InChIKey of 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is ASDWOVAYWACHOZ-GBDYQYMBSA-N. The full InChI is InChI=1S/C83H67BCl4N4O2S5/c1-9-11-13-15-17-44-19-23-46(24-20-44)69-61-31-51(29-59-67(49(37-89)38-90)55-33-63(85)65(87)35-57(55)74(59)93)95-76(61)78-71(69)80-82(98-78)84(73-53(42(5)6)27-48(41(3)4)28-54(73)43(7)8)83-81(97-80)72-70(47-25-21-45(22-26-47)18-16-14-12-10-2)62-32-52(96-77(62)79(72)99-83)30-60-68(50(39-91)40-92)56-34-64(86)66(88)36-58(56)75(60)94/h19-36,41-43,69-70H,9-18H2,1-8H3/b59-29-,60-30-.

What are the key properties of 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1465.43 g/mol, XLogP of 23.63, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-5,6-dichloro-2-[[20-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-5,23-bis(4-hexylphenyl)-14-[2,4,6-tri(propan-2-yl)phenyl]-2,9,12,16,19-pentathia-14-boraheptacyclo[13.9.0.03,13.04,11.06,10.017,24.018,22]tetracosa-1(15),3(13),4(11),6(10),7,17(24),18(22),20-octaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 177395786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).