2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole

C34H22N4O — CID 142328957

About 2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole

2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole (PubChem CID 142328957) has the molecular formula C34H22N4O and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole
• PubChem CID: 142328957
• Molecular Formula: C34H22N4O
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole
• SMILES: c1ccc(-c2ccc(-n3cccc3)c(-n3c4ccccc4c4ccc(-c5nc6ccccc6o5)cc43)c2)nc1
• InChI: InChI=1S/C34H22N4O/c1-3-12-29-25(9-1)26-16-14-24(34-36-28-11-2-4-13-33(28)39-34)22-31(26)38(29)32-21-23(27-10-5-6-18-35-27)15-17-30(32)37-19-7-8-20-37/h1-22H
• InChIKey: WGZWBLJLAQITOZ-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole (CID 142328957) is 2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole is c1ccc(-c2ccc(-n3cccc3)c(-n3c4ccccc4c4ccc(-c5nc6ccccc6o5)cc43)c2)nc1.

What is the InChIKey of 2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole?

The InChIKey is WGZWBLJLAQITOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4O/c1-3-12-29-25(9-1)26-16-14-24(34-36-28-11-2-4-13-33(28)39-34)22-31(26)38(29)32-21-23(27-10-5-6-18-35-27)15-17-30(32)37-19-7-8-20-37/h1-22H.

What are the key properties of 2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole?

2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole has a molecular weight of 502.58 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(5-pyridin-2-yl-2-pyrrol-1-ylphenyl)carbazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 142328957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).