3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile

C52H38N4O2 — CID 153462550

About 3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile

3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile (PubChem CID 153462550) has the molecular formula C52H38N4O2 and a molecular weight of 750.90 g/mol. Its IUPAC name is 3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
• PubChem CID: 153462550
• Molecular Formula: C52H38N4O2
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.30
• IUPAC Name: 3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccc(C(C)(C)C)cc3c3c4oc5ccccc5c4ccc32)cc(C#N)cc1-n1c2ccc(C(C)(C)C)cc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C52H38N4O2/c1-51(2,3)30-16-20-38-36(26-30)46-40(22-18-34-32-12-8-10-14-44(32)57-49(34)46)55(38)42-24-29(28-53)25-43(48(42)54-7)56-39-21-17-31(52(4,5)6)27-37(39)47-41(56)23-19-35-33-13-9-11-15-45(33)58-50(35)47/h8-27H,1-6H3
• InChIKey: LJNSBVZHCNARCN-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 64.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?

The IUPAC name of 3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile (CID 153462550) is 3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile.

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

The canonical SMILES for 3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccc(C(C)(C)C)cc3c3c4oc5ccccc5c4ccc32)cc(C#N)cc1-n1c2ccc(C(C)(C)C)cc2c2c3oc4ccccc4c3ccc21.

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

The InChIKey is LJNSBVZHCNARCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4O2/c1-51(2,3)30-16-20-38-36(26-30)46-40(22-18-34-32-12-8-10-14-44(32)57-49(34)46)55(38)42-24-29(28-53)25-43(48(42)54-7)56-39-21-17-31(52(4,5)6)27-37(39)47-41(56)23-19-35-33-13-9-11-15-45(33)58-50(35)47/h8-27H,1-6H3.

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

3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile has a molecular weight of 750.90 g/mol, XLogP of 14.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).