9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile

C40H21N5O — CID 162022797

About 9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile

9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile (PubChem CID 162022797) has the molecular formula C40H21N5O and a molecular weight of 587.64 g/mol. Its IUPAC name is 9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile
• PubChem CID: 162022797
• Molecular Formula: C40H21N5O
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.17
• IUPAC Name: 9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2oc3ccc(-n4c5ccc(C)cc5c5cc(C#N)ccc54)cc3c2c1
• InChI: InChI=1S/C40H21N5O/c1-23-3-9-35-29(15-23)30-16-24(21-41)4-10-36(30)44(35)27-7-13-39-33(19-27)34-20-28(8-14-40(34)46-39)45-37-11-5-25(22-42)17-31(37)32-18-26(43-2)6-12-38(32)45/h3-20H,1H3
• InChIKey: YSETZXSCJRCDRO-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 74.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	10.38
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 9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile?

The IUPAC name of 9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile (CID 162022797) is 9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile.

What is the SMILES notation for 9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile?

The canonical SMILES for 9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2oc3ccc(-n4c5ccc(C)cc5c5cc(C#N)ccc54)cc3c2c1.

What is the InChIKey of 9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile?

The InChIKey is YSETZXSCJRCDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N5O/c1-23-3-9-35-29(15-23)30-16-24(21-41)4-10-36(30)44(35)27-7-13-39-33(19-27)34-20-28(8-14-40(34)46-39)45-37-11-5-25(22-42)17-31(37)32-18-26(43-2)6-12-38(32)45/h3-20H,1H3.

What are the key properties of 9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile?

9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile has a molecular weight of 587.64 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile is sourced from PubChem (CID 162022797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).