7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole

C54H31N — CID 139341378

About 7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole

7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole (PubChem CID 139341378) has the molecular formula C54H31N and a molecular weight of 693.85 g/mol. Its IUPAC name is 7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole.

Molecular Properties

• Compound Name: 7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole
• PubChem CID: 139341378
• Molecular Formula: C54H31N
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.25
• IUPAC Name: 7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole
• SMILES: c1ccc(-n2c3cc(-c4cc5ccc6cccc7ccc(c4)c5c67)ccc3c3c4cccc(-c5cc6ccc7cccc8ccc(c5)c6c78)c4ccc32)cc1
• InChI: InChI=1S/C54H31N/c1-2-11-43(12-3-1)55-48-26-25-45-44(42-29-39-21-17-34-9-5-10-35-18-22-40(30-42)53(39)51(34)35)13-6-14-46(45)54(48)47-24-23-36(31-49(47)55)41-27-37-19-15-32-7-4-8-33-16-20-38(28-41)52(37)50(32)33/h1-31H
• InChIKey: ONWWQOUHFSRUBB-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole?

The IUPAC name of 7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole (CID 139341378) is 7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole.

What is the SMILES notation for 7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole?

The canonical SMILES for 7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole is c1ccc(-n2c3cc(-c4cc5ccc6cccc7ccc(c4)c5c67)ccc3c3c4cccc(-c5cc6ccc7cccc8ccc(c5)c6c78)c4ccc32)cc1.

What is the InChIKey of 7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole?

The InChIKey is ONWWQOUHFSRUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N/c1-2-11-43(12-3-1)55-48-26-25-45-44(42-29-39-21-17-34-9-5-10-35-18-22-40(30-42)53(39)51(34)35)13-6-14-46(45)54(48)47-24-23-36(31-49(47)55)41-27-37-19-15-32-7-4-8-33-16-20-38(28-41)52(37)50(32)33/h1-31H.

What are the key properties of 7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole?

7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole has a molecular weight of 693.85 g/mol, XLogP of 15.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-4,9-di(pyren-2-yl)benzo[c]carbazole is sourced from PubChem (CID 139341378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).