(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile

C84H86B2N6O2S2 — CID 139250086

About (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile

(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile (PubChem CID 139250086) has the molecular formula C84H86B2N6O2S2 and a molecular weight of 1297.41 g/mol. Its IUPAC name is (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
• PubChem CID: 139250086
• Molecular Formula: C84H86B2N6O2S2
• Molecular Weight: 1297.41 g/mol
• Exact Mass: 1296.64
• IUPAC Name: (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
• SMILES: CCCCCCCCOc1ccc(-c2c3/c(=C(\C#N)c4nc5ccc(C(C)(C)C)cc5s4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCCCCCCCC)cc4)c3/c(=C(\C#N)c3nc4ccc(C(C)(C)C)cc4s3)n2B(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C84H86B2N6O2S2/c1-9-11-13-15-17-31-53-93-67-47-41-59(42-48-67)77-75-76(80(91(77)85(63-33-23-19-24-34-63)64-35-25-20-26-36-64)70(58-88)82-90-72-52-46-62(84(6,7)8)56-74(72)96-82)78(60-43-49-68(50-44-60)94-54-32-18-16-14-12-10-2)92(86(65-37-27-21-28-38-65)66-39-29-22-30-40-66)79(75)69(57-87)81-89-71-51-45-61(83(3,4)5)55-73(71)95-81/h19-30,33-52,55-56H,9-18,31-32,53-54H2,1-8H3/b79-69-,80-70-
• InChIKey: WFAMPKVFGKFXFI-NGHOPAOSSA-N
• XLogP: 17.82
• TPSA: 101.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1297.41
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?

The IUPAC name of (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile (CID 139250086) is (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile.

What is the SMILES notation for (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?

The canonical SMILES for (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile is CCCCCCCCOc1ccc(-c2c3/c(=C(\C#N)c4nc5ccc(C(C)(C)C)cc5s4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCCCCCCCC)cc4)c3/c(=C(\C#N)c3nc4ccc(C(C)(C)C)cc4s3)n2B(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?

The InChIKey is WFAMPKVFGKFXFI-NGHOPAOSSA-N. The full InChI is InChI=1S/C84H86B2N6O2S2/c1-9-11-13-15-17-31-53-93-67-47-41-59(42-48-67)77-75-76(80(91(77)85(63-33-23-19-24-34-63)64-35-25-20-26-36-64)70(58-88)82-90-72-52-46-62(84(6,7)8)56-74(72)96-82)78(60-43-49-68(50-44-60)94-54-32-18-16-14-12-10-2)92(86(65-37-27-21-28-38-65)66-39-29-22-30-40-66)79(75)69(57-87)81-89-71-51-45-61(83(3,4)5)55-73(71)95-81/h19-30,33-52,55-56H,9-18,31-32,53-54H2,1-8H3/b79-69-,80-70-.

What are the key properties of (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?

(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile has a molecular weight of 1297.41 g/mol, XLogP of 17.82, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(6Z)-6-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis(4-octoxyphenyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile is sourced from PubChem (CID 139250086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).