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

C44H36N4 — CID 153462667

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

3-benzo[c]carbazol-7-yl-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile (PubChem CID 153462667) has the molecular formula C44H36N4 and a molecular weight of 620.80 g/mol. Its IUPAC name is 3-benzo[c]carbazol-7-yl-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-benzo[c]carbazol-7-yl-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile
• PubChem CID: 153462667
• Molecular Formula: C44H36N4
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.29
• IUPAC Name: 3-benzo[c]carbazol-7-yl-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccccc2c2c3ccccc3ccc21
• InChI: InChI=1S/C44H36N4/c1-43(2,3)29-18-22-37-33(24-29)34-25-30(44(4,5)6)19-23-38(34)47(37)41-28(26-45)16-20-35(46-7)42(41)48-36-15-11-10-14-32(36)40-31-13-9-8-12-27(31)17-21-39(40)48/h8-25H,1-6H3
• InChIKey: CCDYQKLZTALZLL-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-benzo[c]carbazol-7-yl-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile (CID 153462667) is 3-benzo[c]carbazol-7-yl-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile.

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

The canonical SMILES for 3-benzo[c]carbazol-7-yl-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1ccc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccccc2c2c3ccccc3ccc21.

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

The InChIKey is CCDYQKLZTALZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4/c1-43(2,3)29-18-22-37-33(24-29)34-25-30(44(4,5)6)19-23-38(34)47(37)41-28(26-45)16-20-35(46-7)42(41)48-36-15-11-10-14-32(36)40-31-13-9-8-12-27(31)17-21-39(40)48/h8-25H,1-6H3.

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

3-benzo[c]carbazol-7-yl-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile has a molecular weight of 620.80 g/mol, XLogP of 12.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzo[c]carbazol-7-yl-2-(3,6-ditert-butylcarbazol-9-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).