2-[9-[2-pyrrol-1-yl-5-(5-pyrrol-1-yl-2-pyridinyl)phenyl]carbazol-2-yl]-1,3-benzoxazole

C38H25N5O — CID 142328301

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

2-[9-[2-pyrrol-1-yl-5-(5-pyrrol-1-yl-2-pyridinyl)phenyl]carbazol-2-yl]-1,3-benzoxazole (PubChem CID 142328301) has the molecular formula C38H25N5O and a molecular weight of 567.65 g/mol. Its IUPAC name is 2-[9-[2-pyrrol-1-yl-5-(5-pyrrol-1-yl-2-pyridinyl)phenyl]carbazol-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[9-[2-pyrrol-1-yl-5-(5-pyrrol-1-yl-2-pyridinyl)phenyl]carbazol-2-yl]-1,3-benzoxazole
• PubChem CID: 142328301
• Molecular Formula: C38H25N5O
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.21
• IUPAC Name: 2-[9-[2-pyrrol-1-yl-5-(5-pyrrol-1-yl-2-pyridinyl)phenyl]carbazol-2-yl]-1,3-benzoxazole
• SMILES: c1ccc2oc(-c3ccc4c5ccccc5n(-c5cc(-c6ccc(-n7cccc7)cn6)ccc5-n5cccc5)c4c3)nc2c1
• InChI: InChI=1S/C38H25N5O/c1-3-11-33-29(9-1)30-16-13-27(38-40-32-10-2-4-12-37(32)44-38)24-35(30)43(33)36-23-26(14-18-34(36)42-21-7-8-22-42)31-17-15-28(25-39-31)41-19-5-6-20-41/h1-25H
• InChIKey: DCIFSNIULPJLTQ-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 53.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[9-[2-pyrrol-1-yl-5-(5-pyrrol-1-yl-2-pyridinyl)phenyl]carbazol-2-yl]-1,3-benzoxazole (CID 142328301) is 2-[9-[2-pyrrol-1-yl-5-(5-pyrrol-1-yl-2-pyridinyl)phenyl]carbazol-2-yl]-1,3-benzoxazole.

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

The canonical SMILES for 2-[9-[2-pyrrol-1-yl-5-(5-pyrrol-1-yl-2-pyridinyl)phenyl]carbazol-2-yl]-1,3-benzoxazole is c1ccc2oc(-c3ccc4c5ccccc5n(-c5cc(-c6ccc(-n7cccc7)cn6)ccc5-n5cccc5)c4c3)nc2c1.

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

The InChIKey is DCIFSNIULPJLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N5O/c1-3-11-33-29(9-1)30-16-13-27(38-40-32-10-2-4-12-37(32)44-38)24-35(30)43(33)36-23-26(14-18-34(36)42-21-7-8-22-42)31-17-15-28(25-39-31)41-19-5-6-20-41/h1-25H.

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

2-[9-[2-pyrrol-1-yl-5-(5-pyrrol-1-yl-2-pyridinyl)phenyl]carbazol-2-yl]-1,3-benzoxazole has a molecular weight of 567.65 g/mol, XLogP of 9.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2-pyrrol-1-yl-5-(5-pyrrol-1-yl-2-pyridinyl)phenyl]carbazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 142328301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).