2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole

C38H27N5O — CID 155636164

About 2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole

2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole (PubChem CID 155636164) has the molecular formula C38H27N5O and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole
• PubChem CID: 155636164
• Molecular Formula: C38H27N5O
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.22
• IUPAC Name: 2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole
• SMILES: [C-]#[N+]c1cc(Oc2ccc3c4cc(C)ccc4n(-c4ccccn4)c3c2)cc(N2CN(c3ccccc3)c3ccccc32)c1
• InChI: InChI=1S/C38H27N5O/c1-26-15-18-34-33(20-26)32-17-16-30(24-37(32)43(34)38-14-8-9-19-40-38)44-31-22-27(39-2)21-29(23-31)42-25-41(28-10-4-3-5-11-28)35-12-6-7-13-36(35)42/h3-24H,25H2,1H3
• InChIKey: VZWFPMFCTLNPMI-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 37.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	10.08
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-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole?

The IUPAC name of 2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole (CID 155636164) is 2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole.

What is the SMILES notation for 2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole?

The canonical SMILES for 2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole is [C-]#[N+]c1cc(Oc2ccc3c4cc(C)ccc4n(-c4ccccn4)c3c2)cc(N2CN(c3ccccc3)c3ccccc32)c1.

What is the InChIKey of 2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole?

The InChIKey is VZWFPMFCTLNPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N5O/c1-26-15-18-34-33(20-26)32-17-16-30(24-37(32)43(34)38-14-8-9-19-40-38)44-31-22-27(39-2)21-29(23-31)42-25-41(28-10-4-3-5-11-28)35-12-6-7-13-36(35)42/h3-24H,25H2,1H3.

What are the key properties of 2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole?

2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole has a molecular weight of 569.67 g/mol, XLogP of 10.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 155636164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).