2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole

C49H35N — CID 88536147

About 2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole

2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole (PubChem CID 88536147) has the molecular formula C49H35N and a molecular weight of 637.83 g/mol. Its IUPAC name is 2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole
• PubChem CID: 88536147
• Molecular Formula: C49H35N
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.28
• IUPAC Name: 2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole
• SMILES: CCCc1ccc(-c2ccc3ccc4c(-c5ccc(-n6c7ccccc7c7ccc(-c8ccccc8)cc76)cc5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C49H35N/c1-2-8-32-13-15-34(16-14-32)40-26-19-36-22-30-45-41(27-20-37-21-29-44(40)48(36)49(37)45)35-17-24-39(25-18-35)50-46-12-7-6-11-42(46)43-28-23-38(31-47(43)50)33-9-4-3-5-10-33/h3-7,9-31H,2,8H2,1H3
• InChIKey: VUESDJWAFVXLOE-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	13.63
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 2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole?

The IUPAC name of 2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole (CID 88536147) is 2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole.

What is the SMILES notation for 2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole?

The canonical SMILES for 2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole is CCCc1ccc(-c2ccc3ccc4c(-c5ccc(-n6c7ccccc7c7ccc(-c8ccccc8)cc76)cc5)ccc5ccc2c3c54)cc1.

What is the InChIKey of 2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole?

The InChIKey is VUESDJWAFVXLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N/c1-2-8-32-13-15-34(16-14-32)40-26-19-36-22-30-45-41(27-20-37-21-29-44(40)48(36)49(37)45)35-17-24-39(25-18-35)50-46-12-7-6-11-42(46)43-28-23-38(31-47(43)50)33-9-4-3-5-10-33/h3-7,9-31H,2,8H2,1H3.

What are the key properties of 2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole?

2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole has a molecular weight of 637.83 g/mol, XLogP of 13.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole is sourced from PubChem (CID 88536147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).