2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile

C₄₄H₂₆N₄O — CID 166027921

About 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile

2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile (PubChem CID 166027921) has the molecular formula C₄₄H₂₆N₄O and a molecular weight of 626.72 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile
• PubChem CID: 166027921
• Molecular Formula: C₄₄H₂₆N₄O
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.21
• IUPAC Name: 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(C#N)c(-n2c3ccccc3c3ccccc32)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)oc1ccccc12
• InChI: InChI=1S/C44H26N4O/c1-46-38-26-21-31(28-45)43(48-39-16-8-5-13-34(39)35-14-6-9-17-40(35)48)44(38)47(32-22-19-30(20-23-32)29-11-3-2-4-12-29)33-24-25-37-36-15-7-10-18-41(36)49-42(37)27-33/h2-27H
• InChIKey: YGVCYJWSRRUKPN-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 49.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	12.24
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-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile?

The IUPAC name of 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile (CID 166027921) is 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile.

What is the SMILES notation for 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile?

The canonical SMILES for 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile is [C-]#[N+]c1ccc(C#N)c(-n2c3ccccc3c3ccccc32)c1N(c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)oc1ccccc12.

What is the InChIKey of 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile?

The InChIKey is YGVCYJWSRRUKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c1-46-38-26-21-31(28-45)43(48-39-16-8-5-13-34(39)35-14-6-9-17-40(35)48)44(38)47(32-22-19-30(20-23-32)29-11-3-2-4-12-29)33-24-25-37-36-15-7-10-18-41(36)49-42(37)27-33/h2-27H.

What are the key properties of 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile?

2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile has a molecular weight of 626.72 g/mol, XLogP of 12.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-3-(N-dibenzofuran-3-yl-4-phenylanilino)-4-isocyanobenzonitrile is sourced from PubChem (CID 166027921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166027921 — identifiers, structure, computed properties (public domain)

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