2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile

C62H34N6O — CID 153462287

About 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile

2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile (PubChem CID 153462287) has the molecular formula C62H34N6O and a molecular weight of 879.00 g/mol. Its IUPAC name is 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile
• PubChem CID: 153462287
• Molecular Formula: C62H34N6O
• Molecular Weight: 879.00 g/mol
• Exact Mass: 878.28
• IUPAC Name: 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4oc5ccccc5c4ccc32)c(C#N)cc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21
• InChI: InChI=1S/C62H34N6O/c1-64-49-35-58(37(36-63)32-59(49)67-54-24-12-6-18-44(54)47-33-38(26-29-55(47)67)65-50-20-8-2-14-40(50)41-15-3-9-21-51(41)65)68-56-30-27-39(66-52-22-10-4-16-42(52)43-17-5-11-23-53(43)66)34-48(56)61-57(68)31-28-46-45-19-7-13-25-60(45)69-62(46)61/h2-35H
• InChIKey: NGVVTXDQOGOXTF-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-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile?

The IUPAC name of 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile (CID 153462287) is 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile.

What is the SMILES notation for 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile?

The canonical SMILES for 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4oc5ccccc5c4ccc32)c(C#N)cc1-n1c2ccccc2c2cc(-n3c4ccccc4c4ccccc43)ccc21.

What is the InChIKey of 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile?

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

What are the key properties of 2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile?

2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-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-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-carbazol-9-ylcarbazol-9-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).