3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole

C53H39N — CID 167292993

About 3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole

3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole (PubChem CID 167292993) has the molecular formula C53H39N and a molecular weight of 689.90 g/mol. Its IUPAC name is 3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole
• PubChem CID: 167292993
• Molecular Formula: C53H39N
• Molecular Weight: 689.90 g/mol
• Exact Mass: 689.31
• IUPAC Name: 3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole
• SMILES: Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccccc3)c2)cc1-c1ccccc1C(C)c1cc2ccccc2c2ccccc12
• InChI: InChI=1S/C53H39N/c1-35-27-28-39(32-49(35)45-22-9-8-20-43(45)36(2)50-34-41-17-6-7-21-44(41)46-23-10-11-24-47(46)50)40-29-30-53-51(33-40)48-25-12-13-26-52(48)54(53)42-19-14-18-38(31-42)37-15-4-3-5-16-37/h3-34,36H,1-2H3
• InChIKey: ORCURBLNJPUWBT-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.90
LogP ≤ 5	14.55
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 3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole?

The IUPAC name of 3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole (CID 167292993) is 3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole.

What is the SMILES notation for 3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole?

The canonical SMILES for 3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole is Cc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(-c3ccccc3)c2)cc1-c1ccccc1C(C)c1cc2ccccc2c2ccccc12.

What is the InChIKey of 3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole?

The InChIKey is ORCURBLNJPUWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N/c1-35-27-28-39(32-49(35)45-22-9-8-20-43(45)36(2)50-34-41-17-6-7-21-44(41)46-23-10-11-24-47(46)50)40-29-30-53-51(33-40)48-25-12-13-26-52(48)54(53)42-19-14-18-38(31-42)37-15-4-3-5-16-37/h3-34,36H,1-2H3.

What are the key properties of 3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole?

3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole has a molecular weight of 689.90 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methyl-3-[2-(1-phenanthren-9-ylethyl)phenyl]phenyl]-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 167292993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).