12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole

C52H31NO — CID 171575602

About 12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole

12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 171575602) has the molecular formula C52H31NO and a molecular weight of 685.83 g/mol. Its IUPAC name is 12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 171575602
• Molecular Formula: C52H31NO
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.24
• IUPAC Name: 12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
• SMILES: c1ccc(-c2ccc3ccc4c(-c5cccc(-c6ccc7c(c6)c6ccc8c9ccccc9oc8c6n7-c6ccccc6)c5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C52H31NO/c1-3-10-32(11-4-1)39-23-18-33-21-26-43-40(24-19-34-20-25-42(39)49(33)50(34)43)37-13-9-12-35(30-37)36-22-29-47-46(31-36)44-27-28-45-41-16-7-8-17-48(41)54-52(45)51(44)53(47)38-14-5-2-6-15-38/h1-31H
• InChIKey: OECLXXKEOXCNHV-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 171575602) is 12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2ccc3ccc4c(-c5cccc(-c6ccc7c(c6)c6ccc8c9ccccc9oc8c6n7-c6ccccc6)c5)ccc5ccc2c3c54)cc1.

What is the InChIKey of 12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?

The InChIKey is OECLXXKEOXCNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31NO/c1-3-10-32(11-4-1)39-23-18-33-21-26-43-40(24-19-34-20-25-42(39)49(33)50(34)43)37-13-9-12-35(30-37)36-22-29-47-46(31-36)44-27-28-45-41-16-7-8-17-48(41)54-52(45)51(44)53(47)38-14-5-2-6-15-38/h1-31H.

What are the key properties of 12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?

12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 685.83 g/mol, XLogP of 14.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 171575602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).