9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine

C53H39N — CID 163612523

About 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine

9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine (PubChem CID 163612523) has the molecular formula C53H39N and a molecular weight of 689.90 g/mol. Its IUPAC name is 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
• PubChem CID: 163612523
• Molecular Formula: C53H39N
• Molecular Weight: 689.90 g/mol
• Exact Mass: 689.31
• IUPAC Name: 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc21
• InChI: InChI=1S/C53H39N/c1-53(2)51-23-13-12-22-48(51)49-33-32-42(35-52(49)53)54(40-28-24-37(25-29-40)44-18-9-8-17-43(44)36-14-4-3-5-15-36)41-30-26-38(27-31-41)50-34-39-16-6-7-19-45(39)46-20-10-11-21-47(46)50/h3-35H,1-2H3
• InChIKey: QSMUJACXYVRXDR-UHFFFAOYSA-N
• XLogP: 14.77
• TPSA: 3.24 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	14.77
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 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine?

The IUPAC name of 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine (CID 163612523) is 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine.

What is the SMILES notation for 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine?

The canonical SMILES for 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc21.

What is the InChIKey of 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine?

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

What are the key properties of 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine?

9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine has a molecular weight of 689.90 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine is sourced from PubChem (CID 163612523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).