2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile

C₄₀H₁₉N₅O — CID 155645790

About 2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile

2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile (PubChem CID 155645790) has the molecular formula C₄₀H₁₉N₅O and a molecular weight of 585.63 g/mol. Its IUPAC name is 2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile
• PubChem CID: 155645790
• Molecular Formula: C₄₀H₁₉N₅O
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.16
• IUPAC Name: 2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cccc(C#N)c1-c1ccc2c(c1)c1cc(-c3c(C#N)cccc3[N+]#[C-])ccc1n2-c1ccc2oc3ccccc3c2c1
• InChI: InChI=1S/C40H19N5O/c1-43-33-10-5-7-26(22-41)39(33)24-13-16-35-30(19-24)31-20-25(40-27(23-42)8-6-11-34(40)44-2)14-17-36(31)45(35)28-15-18-38-32(21-28)29-9-3-4-12-37(29)46-38/h3-21H
• InChIKey: JIYYXOOLJYYWRL-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 74.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	10.86
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 2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile?

The IUPAC name of 2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile (CID 155645790) is 2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile.

What is the SMILES notation for 2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile?

The canonical SMILES for 2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-c1ccc2c(c1)c1cc(-c3c(C#N)cccc3[N+]#[C-])ccc1n2-c1ccc2oc3ccccc3c2c1.

What is the InChIKey of 2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile?

The InChIKey is JIYYXOOLJYYWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H19N5O/c1-43-33-10-5-7-26(22-41)39(33)24-13-16-35-30(19-24)31-20-25(40-27(23-42)8-6-11-34(40)44-2)14-17-36(31)45(35)28-15-18-38-32(21-28)29-9-3-4-12-37(29)46-38/h3-21H.

What are the key properties of 2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile?

2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile has a molecular weight of 585.63 g/mol, XLogP of 10.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 155645790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155645790 — identifiers, structure, computed properties (public domain)

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