9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine

C57H41N — CID 138743065

About 9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine

9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine (PubChem CID 138743065) has the molecular formula C57H41N and a molecular weight of 739.96 g/mol. Its IUPAC name is 9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine
• PubChem CID: 138743065
• Molecular Formula: C57H41N
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.32
• IUPAC Name: 9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc(-c4ccc5ccc6ccc(-c7ccccc7)cc6c5c4)c3)cc21
• InChI: InChI=1S/C57H41N/c1-57(2)55-21-9-8-19-51(55)52-33-32-48(37-56(52)57)58(46-30-28-40(29-31-46)50-20-11-15-39-14-6-7-18-49(39)50)47-17-10-16-43(34-47)45-27-25-42-23-22-41-24-26-44(35-53(41)54(42)36-45)38-12-4-3-5-13-38/h3-37H,1-2H3
• InChIKey: MQBIWLSQKLSLIO-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	15.92
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-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine?

The IUPAC name of 9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine (CID 138743065) is 9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine.

What is the SMILES notation for 9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine?

The canonical SMILES for 9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc(-c4ccc5ccc6ccc(-c7ccccc7)cc6c5c4)c3)cc21.

What is the InChIKey of 9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine?

The InChIKey is MQBIWLSQKLSLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N/c1-57(2)55-21-9-8-19-51(55)52-33-32-48(37-56(52)57)58(46-30-28-40(29-31-46)50-20-11-15-39-14-6-7-18-49(39)50)47-17-10-16-43(34-47)45-27-25-42-23-22-41-24-26-44(35-53(41)54(42)36-45)38-12-4-3-5-13-38/h3-37H,1-2H3.

What are the key properties of 9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine?

9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine has a molecular weight of 739.96 g/mol, XLogP of 15.92, 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-naphthalen-1-ylphenyl)-N-[3-(6-phenylphenanthren-3-yl)phenyl]fluoren-2-amine is sourced from PubChem (CID 138743065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).