N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine

C54H43N — CID 89086114

About N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine

N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine (PubChem CID 89086114) has the molecular formula C54H43N and a molecular weight of 705.95 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine
• PubChem CID: 89086114
• Molecular Formula: C54H43N
• Molecular Weight: 705.95 g/mol
• Exact Mass: 705.34
• IUPAC Name: N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3cc(-c4cc5cc(-c6ccc7c(c6)C=CCC7)c6ccccc6c5c5ccccc45)ccc3c2)cc1
• InChI: InChI=1S/C54H43N/c1-54(2,3)43-26-29-45(30-27-43)55(44-15-5-4-6-16-44)46-28-25-38-32-41(24-22-39(38)33-46)52-35-42-34-51(40-23-21-36-13-7-8-14-37(36)31-40)47-17-9-11-19-49(47)53(42)50-20-12-10-18-48(50)52/h4-6,8-12,14-35H,7,13H2,1-3H3
• InChIKey: IJWVOUDIVBFJJU-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.95
LogP ≤ 5	15.36
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-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine?

The IUPAC name of N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine (CID 89086114) is N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3cc(-c4cc5cc(-c6ccc7c(c6)C=CCC7)c6ccccc6c5c5ccccc45)ccc3c2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine?

The InChIKey is IJWVOUDIVBFJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43N/c1-54(2,3)43-26-29-45(30-27-43)55(44-15-5-4-6-16-44)46-28-25-38-32-41(24-22-39(38)33-46)52-35-42-34-51(40-23-21-36-13-7-8-14-37(36)31-40)47-17-9-11-19-49(47)53(42)50-20-12-10-18-48(50)52/h4-6,8-12,14-35H,7,13H2,1-3H3.

What are the key properties of N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine?

N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine has a molecular weight of 705.95 g/mol, XLogP of 15.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine is sourced from PubChem (CID 89086114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).