2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile

C62H34N6O — CID 156680348

About 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile

2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile (PubChem CID 156680348) has the molecular formula C62H34N6O and a molecular weight of 879.00 g/mol. Its IUPAC name is 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile
• PubChem CID: 156680348
• Molecular Formula: C62H34N6O
• Molecular Weight: 879.00 g/mol
• Exact Mass: 878.28
• IUPAC Name: 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C62H34N6O/c1-64-58-47(36-63)59(68-54-32-16-8-24-43(54)45-34-46-44-25-9-17-33-56(44)69-57(46)35-55(45)68)61(66-50-28-12-4-20-39(50)40-21-5-13-29-51(40)66)62(67-52-30-14-6-22-41(52)42-23-7-15-31-53(42)67)60(58)65-48-26-10-2-18-37(48)38-19-3-11-27-49(38)65/h2-35H
• InChIKey: BETKFENWRUQKMC-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 61.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.00
LogP ≤ 5	16.40
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[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile?

The IUPAC name of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile (CID 156680348) is 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile.

What is the SMILES notation for 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile?

The canonical SMILES for 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile is [C-]#[N+]c1c(C#N)c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile?

The InChIKey is BETKFENWRUQKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34N6O/c1-64-58-47(36-63)59(68-54-32-16-8-24-43(54)45-34-46-44-25-9-17-33-56(44)69-57(46)35-55(45)68)61(66-50-28-12-4-20-39(50)40-21-5-13-29-51(40)66)62(67-52-30-14-6-22-41(52)42-23-7-15-31-53(42)67)60(58)65-48-26-10-2-18-37(48)38-19-3-11-27-49(38)65/h2-35H.

What are the key properties of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile?

2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile has a molecular weight of 879.00 g/mol, XLogP of 16.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile is sourced from PubChem (CID 156680348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).