2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile

C44H22N4O2 — CID 153462675

About 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile

2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile (PubChem CID 153462675) has the molecular formula C44H22N4O2 and a molecular weight of 638.69 g/mol. Its IUPAC name is 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
• PubChem CID: 153462675
• Molecular Formula: C44H22N4O2
• Molecular Weight: 638.69 g/mol
• Exact Mass: 638.17
• IUPAC Name: 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(C#N)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C44H22N4O2/c1-46-32-20-23-35(47-33-14-6-2-12-29(33)40-36(47)21-18-27-25-10-4-8-16-38(25)49-43(27)40)31(24-45)42(32)48-34-15-7-3-13-30(34)41-37(48)22-19-28-26-11-5-9-17-39(26)50-44(28)41/h2-23H
• InChIKey: YDTVKXJCROIZFK-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 64.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.69
LogP ≤ 5	12.10
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 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile?

The IUPAC name of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile (CID 153462675) is 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile.

What is the SMILES notation for 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile?

The canonical SMILES for 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(C#N)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile?

The InChIKey is YDTVKXJCROIZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4O2/c1-46-32-20-23-35(47-33-14-6-2-12-29(33)40-36(47)21-18-27-25-10-4-8-16-38(25)49-43(27)40)31(24-45)42(32)48-34-15-7-3-13-30(34)41-37(48)22-19-28-26-11-5-9-17-39(26)50-44(28)41/h2-23H.

What are the key properties of 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile?

2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile has a molecular weight of 638.69 g/mol, XLogP of 12.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-isocyanobenzonitrile is sourced from PubChem (CID 153462675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).