2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile

C68H46N6O — CID 156680402

About 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile

2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile (PubChem CID 156680402) has the molecular formula C68H46N6O and a molecular weight of 963.16 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile
• PubChem CID: 156680402
• Molecular Formula: C68H46N6O
• Molecular Weight: 963.16 g/mol
• Exact Mass: 962.37
• IUPAC Name: 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21
• InChI: InChI=1S/C68H46N6O/c1-37-16-22-55-45(28-37)46-29-38(2)17-23-56(46)71(55)66-64(70-7)53(36-69)65(74-54-14-10-8-12-43(54)51-35-63-52(34-61(51)74)44-13-9-11-15-62(44)75-63)67(72-57-24-18-39(3)30-47(57)48-31-40(4)19-25-58(48)72)68(66)73-59-26-20-41(5)32-49(59)50-33-42(6)21-27-60(50)73/h8-35H,1-6H3
• InChIKey: SOCVBHGGRJQPCO-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 61.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.16
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile?

The IUPAC name of 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile (CID 156680402) is 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile.

What is the SMILES notation for 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile?

The canonical SMILES for 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21.

What is the InChIKey of 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile?

The InChIKey is SOCVBHGGRJQPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N6O/c1-37-16-22-55-45(28-37)46-29-38(2)17-23-56(46)71(55)66-64(70-7)53(36-69)65(74-54-14-10-8-12-43(54)51-35-63-52(34-61(51)74)44-13-9-11-15-62(44)75-63)67(72-57-24-18-39(3)30-47(57)48-31-40(4)19-25-58(48)72)68(66)73-59-26-20-41(5)32-49(59)50-33-42(6)21-27-60(50)73/h8-35H,1-6H3.

What are the key properties of 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile?

2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile has a molecular weight of 963.16 g/mol, XLogP of 18.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile is sourced from PubChem (CID 156680402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).