(2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile

C88H90B2N6O2 — CID 144953890

About (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile

(2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile (PubChem CID 144953890) has the molecular formula C88H90B2N6O2 and a molecular weight of 1285.35 g/mol. Its IUPAC name is (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
• PubChem CID: 144953890
• Molecular Formula: C88H90B2N6O2
• Molecular Weight: 1285.35 g/mol
• Exact Mass: 1284.73
• IUPAC Name: (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
• SMILES: CCCCC(CC)COc1ccc(-c2c3/c(=C(\C#N)c4ccc5cc(C(C)(C)C)ccc5n4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCC(CC)CCCC)cc4)c3/c(=C(\C#N)c3ccc4cc(C(C)(C)C)ccc4n3)n2B(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C88H90B2N6O2/c1-11-15-29-61(13-3)59-97-73-47-39-63(40-48-73)83-81-82(86(95(83)89(69-31-21-17-22-32-69)70-33-23-18-24-34-70)76(58-92)80-52-44-66-56-68(88(8,9)10)46-54-78(66)94-80)84(64-41-49-74(50-42-64)98-60-62(14-4)30-16-12-2)96(90(71-35-25-19-26-36-71)72-37-27-20-28-38-72)85(81)75(57-91)79-51-43-65-55-67(87(5,6)7)45-53-77(65)93-79/h17-28,31-56,61-62H,11-16,29-30,59-60H2,1-10H3/b85-75-,86-76-
• InChIKey: DUFDJJBZMWSESH-QOFGGHNZSA-N
• XLogP: 17.41
• TPSA: 101.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.35
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?

The IUPAC name of (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile (CID 144953890) is (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile.

What is the SMILES notation for (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?

The canonical SMILES for (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile is CCCCC(CC)COc1ccc(-c2c3/c(=C(\C#N)c4ccc5cc(C(C)(C)C)ccc5n4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCC(CC)CCCC)cc4)c3/c(=C(\C#N)c3ccc4cc(C(C)(C)C)ccc4n3)n2B(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?

The InChIKey is DUFDJJBZMWSESH-QOFGGHNZSA-N. The full InChI is InChI=1S/C88H90B2N6O2/c1-11-15-29-61(13-3)59-97-73-47-39-63(40-48-73)83-81-82(86(95(83)89(69-31-21-17-22-32-69)70-33-23-18-24-34-70)76(58-92)80-52-44-66-56-68(88(8,9)10)46-54-78(66)94-80)84(64-41-49-74(50-42-64)98-60-62(14-4)30-16-12-2)96(90(71-35-25-19-26-36-71)72-37-27-20-28-38-72)85(81)75(57-91)79-51-43-65-55-67(87(5,6)7)45-53-77(65)93-79/h17-28,31-56,61-62H,11-16,29-30,59-60H2,1-10H3/b85-75-,86-76-.

What are the key properties of (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?

(2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile has a molecular weight of 1285.35 g/mol, XLogP of 17.41, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-(6-tert-butylquinolin-2-yl)-2-[(6E)-6-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile is sourced from PubChem (CID 144953890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).