N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine

C53H47N — CID 170445292

About N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine

N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine (PubChem CID 170445292) has the molecular formula C53H47N and a molecular weight of 697.97 g/mol. Its IUPAC name is N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine.

Molecular Properties

• Compound Name: N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine
• PubChem CID: 170445292
• Molecular Formula: C53H47N
• Molecular Weight: 697.97 g/mol
• Exact Mass: 697.37
• IUPAC Name: N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine
• SMILES: CC1(C)CCC(C)(C)c2c(-c3cc4c(cc3N(c3ccccc3)c3ccc5c6ccccc6c6ccccc6c5c3)C(C)(C)c3ccccc3-4)cccc21
• InChI: InChI=1S/C53H47N/c1-51(2)29-30-52(3,4)50-42(24-16-26-47(50)51)45-32-44-41-23-14-15-25-46(41)53(5,6)48(44)33-49(45)54(34-17-8-7-9-18-34)35-27-28-40-38-21-11-10-19-36(38)37-20-12-13-22-39(37)43(40)31-35/h7-28,31-33H,29-30H2,1-6H3
• InChIKey: OURJWCNPQLQCLL-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.97
LogP ≤ 5	14.94
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 N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine?

The IUPAC name of N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine (CID 170445292) is N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine.

What is the SMILES notation for N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine?

The canonical SMILES for N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine is CC1(C)CCC(C)(C)c2c(-c3cc4c(cc3N(c3ccccc3)c3ccc5c6ccccc6c6ccccc6c5c3)C(C)(C)c3ccccc3-4)cccc21.

What is the InChIKey of N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine?

The InChIKey is OURJWCNPQLQCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47N/c1-51(2)29-30-52(3,4)50-42(24-16-26-47(50)51)45-32-44-41-23-14-15-25-46(41)53(5,6)48(44)33-49(45)54(34-17-8-7-9-18-34)35-27-28-40-38-21-11-10-19-36(38)37-20-12-13-22-39(37)43(40)31-35/h7-28,31-33H,29-30H2,1-6H3.

What are the key properties of N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine?

N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine has a molecular weight of 697.97 g/mol, XLogP of 14.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9,9-dimethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)fluoren-2-yl]-N-phenyltriphenylen-2-amine is sourced from PubChem (CID 170445292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).