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

C50H29NO — CID 176780567

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

12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 176780567) has the molecular formula C50H29NO and a molecular weight of 659.79 g/mol. Its IUPAC name is 12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 176780567
• Molecular Formula: C50H29NO
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.22
• IUPAC Name: 12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
• SMILES: c1cc(-c2ccc3ccc4c(-c5cccc6ccccc56)ccc5ccc2c3c54)cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1
• InChI: InChI=1S/C50H29NO/c1-2-13-35-30(9-1)10-8-16-37(35)38-24-20-32-21-25-41-36(23-19-31-22-26-42(38)48(32)47(31)41)33-11-7-12-34(29-33)51-45-17-5-3-14-39(45)43-27-28-44-40-15-4-6-18-46(40)52-50(44)49(43)51/h1-29H
• InChIKey: YHQBBOMGYKWNOZ-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	14.07
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-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 176780567) is 12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.

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

The canonical SMILES for 12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is c1cc(-c2ccc3ccc4c(-c5cccc6ccccc56)ccc5ccc2c3c54)cc(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1.

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

The InChIKey is YHQBBOMGYKWNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29NO/c1-2-13-35-30(9-1)10-8-16-37(35)38-24-20-32-21-25-41-36(23-19-31-22-26-42(38)48(32)47(31)41)33-11-7-12-34(29-33)51-45-17-5-3-14-39(45)43-27-28-44-40-15-4-6-18-46(40)52-50(44)49(43)51/h1-29H.

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

12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 659.79 g/mol, XLogP of 14.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(6-naphthalen-1-ylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 176780567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).