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

C52H38N4O2 — CID 153462530

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

2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile (PubChem CID 153462530) has the molecular formula C52H38N4O2 and a molecular weight of 750.90 g/mol. Its IUPAC name is 2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
• PubChem CID: 153462530
• Molecular Formula: C52H38N4O2
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.30
• IUPAC Name: 2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3c4oc5ccccc5c4ccc32)c1
• InChI: InChI=1S/C52H38N4O2/c1-51(2,3)30-16-20-39-37(25-30)46-41(22-18-35-33-12-8-10-14-44(33)57-49(35)46)55(39)43-27-32(54-7)24-29(28-53)48(43)56-40-21-17-31(52(4,5)6)26-38(40)47-42(56)23-19-36-34-13-9-11-15-45(34)58-50(36)47/h8-27H,1-6H3
• InChIKey: PRADPPKTZOYCHU-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 2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile?

The IUPAC name of 2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile (CID 153462530) is 2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile.

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

The canonical SMILES for 2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3c4oc5ccccc5c4ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3c4oc5ccccc5c4ccc32)c1.

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

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

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

2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-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 2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 153462530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).