N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine

C57H42N2 — CID 170285516

About N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine

N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine (PubChem CID 170285516) has the molecular formula C57H42N2 and a molecular weight of 754.98 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine
• PubChem CID: 170285516
• Molecular Formula: C57H42N2
• Molecular Weight: 754.98 g/mol
• Exact Mass: 754.33
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(ccc5cccc(-c6cc7ccccc7cc6N(c6ccccc6)c6ccccc6)c54)c3)cc21
• InChI: InChI=1S/C57H42N2/c1-57(2)53-28-15-14-26-49(53)50-34-32-47(38-54(50)57)58(43-20-6-3-7-21-43)46-31-33-48-42(35-46)30-29-39-19-16-27-51(56(39)48)52-36-40-17-12-13-18-41(40)37-55(52)59(44-22-8-4-9-23-44)45-24-10-5-11-25-45/h3-38H,1-2H3
• InChIKey: MYOFONYRSHLVFG-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.98
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine (CID 170285516) is N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc4c(ccc5cccc(-c6cc7ccccc7cc6N(c6ccccc6)c6ccccc6)c54)c3)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine?

The InChIKey is MYOFONYRSHLVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2/c1-57(2)53-28-15-14-26-49(53)50-34-32-47(38-54(50)57)58(43-20-6-3-7-21-43)46-31-33-48-42(35-46)30-29-39-19-16-27-51(56(39)48)52-36-40-17-12-13-18-41(40)37-55(52)59(44-22-8-4-9-23-44)45-24-10-5-11-25-45/h3-38H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine?

N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine has a molecular weight of 754.98 g/mol, XLogP of 16.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine is sourced from PubChem (CID 170285516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).