10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole

C52H34N2 — CID 118315429

About 10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole

10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole (PubChem CID 118315429) has the molecular formula C52H34N2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole
• PubChem CID: 118315429
• Molecular Formula: C52H34N2
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.27
• IUPAC Name: 10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole
• SMILES: c1ccc(-c2ccc(-n3ccc4c3ccc3c5ccccc5n(-c5cccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)c5)c34)cc2)cc1
• InChI: InChI=1S/C52H34N2/c1-3-14-35(15-4-1)36-26-28-39(29-27-36)53-33-32-47-48(53)31-30-46-41-20-11-12-25-49(41)54(52(46)47)40-19-13-18-38(34-40)51-44-23-9-7-21-42(44)50(37-16-5-2-6-17-37)43-22-8-10-24-45(43)51/h1-34H
• InChIKey: OQJDKQKXOMCARZ-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.86
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole?

The IUPAC name of 10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole (CID 118315429) is 10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole.

What is the SMILES notation for 10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole?

The canonical SMILES for 10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole is c1ccc(-c2ccc(-n3ccc4c3ccc3c5ccccc5n(-c5cccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)c5)c34)cc2)cc1.

What is the InChIKey of 10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole?

The InChIKey is OQJDKQKXOMCARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2/c1-3-14-35(15-4-1)36-26-28-39(29-27-36)53-33-32-47-48(53)31-30-46-41-20-11-12-25-49(41)54(52(46)47)40-19-13-18-38(34-40)51-44-23-9-7-21-42(44)50(37-16-5-2-6-17-37)43-22-8-10-24-45(43)51/h1-34H.

What are the key properties of 10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole?

10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole has a molecular weight of 686.86 g/mol, XLogP of 14.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(10-phenylanthracen-9-yl)phenyl]-3-(4-phenylphenyl)pyrrolo[3,2-a]carbazole is sourced from PubChem (CID 118315429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).