3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine

C53H41N — CID 174293976

About 3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine

3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine (PubChem CID 174293976) has the molecular formula C53H41N and a molecular weight of 691.92 g/mol. Its IUPAC name is 3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine.

Molecular Properties

• Compound Name: 3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine
• PubChem CID: 174293976
• Molecular Formula: C53H41N
• Molecular Weight: 691.92 g/mol
• Exact Mass: 691.32
• IUPAC Name: 3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine
• SMILES: Cc1cc2c(cc1N(c1ccc(-c3ccc(-c4cccc5ccccc45)cc3)cc1)c1ccc(-c3cc4ccccc4c4ccccc34)cc1)CCCC2
• InChI: InChI=1S/C53H41N/c1-36-33-42-12-2-3-13-43(42)35-53(36)54(46-31-27-41(28-32-46)52-34-44-14-5-7-17-49(44)50-18-8-9-19-51(50)52)45-29-25-38(26-30-45)37-21-23-40(24-22-37)48-20-10-15-39-11-4-6-16-47(39)48/h4-11,14-35H,2-3,12-13H2,1H3
• InChIKey: IYMJWRLSGRIQIW-UHFFFAOYSA-N
• XLogP: 14.80
• 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	691.92
LogP ≤ 5	14.80
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 3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine?

The IUPAC name of 3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine (CID 174293976) is 3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine.

What is the SMILES notation for 3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine?

The canonical SMILES for 3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine is Cc1cc2c(cc1N(c1ccc(-c3ccc(-c4cccc5ccccc45)cc3)cc1)c1ccc(-c3cc4ccccc4c4ccccc34)cc1)CCCC2.

What is the InChIKey of 3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine?

The InChIKey is IYMJWRLSGRIQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N/c1-36-33-42-12-2-3-13-43(42)35-53(36)54(46-31-27-41(28-32-46)52-34-44-14-5-7-17-49(44)50-18-8-9-19-51(50)52)45-29-25-38(26-30-45)37-21-23-40(24-22-37)48-20-10-15-39-11-4-6-16-47(39)48/h4-11,14-35H,2-3,12-13H2,1H3.

What are the key properties of 3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine?

3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine has a molecular weight of 691.92 g/mol, XLogP of 14.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 174293976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).