4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile

C56H43N5 — CID 153462165

About 4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile

4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile (PubChem CID 153462165) has the molecular formula C56H43N5 and a molecular weight of 786.00 g/mol. Its IUPAC name is 4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile
• PubChem CID: 153462165
• Molecular Formula: C56H43N5
• Molecular Weight: 786.00 g/mol
• Exact Mass: 785.35
• IUPAC Name: 4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3ccccc3ccc21
• InChI: InChI=1S/C56H43N5/c1-55(2,3)36-21-25-48-42(29-36)43-30-37(56(4,5)6)22-26-49(43)60(48)52-32-53(45(58-7)28-35(52)33-57)61-50-27-23-38(31-44(50)54-39-15-9-8-14-34(39)20-24-51(54)61)59-46-18-12-10-16-40(46)41-17-11-13-19-47(41)59/h8-32H,1-6H3
• InChIKey: OFQVODGXONWIPK-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 42.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.00
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile?

The IUPAC name of 4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile (CID 153462165) is 4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile.

What is the SMILES notation for 4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile?

The canonical SMILES for 4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1-n1c2ccc(-n3c4ccccc4c4ccccc43)cc2c2c3ccccc3ccc21.

What is the InChIKey of 4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile?

The InChIKey is OFQVODGXONWIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43N5/c1-55(2,3)36-21-25-48-42(29-36)43-30-37(56(4,5)6)22-26-49(43)60(48)52-32-53(45(58-7)28-35(52)33-57)61-50-27-23-38(31-44(50)54-39-15-9-8-14-34(39)20-24-51(54)61)59-46-18-12-10-16-40(46)41-17-11-13-19-47(41)59/h8-32H,1-6H3.

What are the key properties of 4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile?

4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile has a molecular weight of 786.00 g/mol, XLogP of 15.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 153462165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).