2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine

C46H31N — CID 171452154

About 2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine

2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine (PubChem CID 171452154) has the molecular formula C46H31N and a molecular weight of 608.83 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine.

Molecular Properties

• Compound Name: 2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine
• PubChem CID: 171452154
• Molecular Formula: C46H31N
• Molecular Weight: 608.83 g/mol
• Exact Mass: 608.31
• IUPAC Name: 2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine
• SMILES: [2H]c1c([2H])c(N(c2cccc(-c3cccc4ccccc34)c2)c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12
• InChI: InChI=1S/C46H31N/c1-4-19-39-32(12-1)15-10-24-40(39)35-17-9-18-38(30-35)47(46-25-11-16-33-13-2-6-21-42(33)46)37-28-26-34(27-29-37)45-31-36-14-3-5-20-41(36)43-22-7-8-23-44(43)45/h1-31H/i2D,6D,11D,13D,16D,21D,25D,26D,27D,28D,29D
• InChIKey: KVPBSHAHJCUIIV-FWAGRYQUSA-N
• XLogP: 13.10
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	13.10
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 2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine?

The IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine (CID 171452154) is 2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine.

What is the SMILES notation for 2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine?

The canonical SMILES for 2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine is [2H]c1c([2H])c(N(c2cccc(-c3cccc4ccccc34)c2)c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1cc2ccccc2c2ccccc12.

What is the InChIKey of 2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine?

The InChIKey is KVPBSHAHJCUIIV-FWAGRYQUSA-N. The full InChI is InChI=1S/C46H31N/c1-4-19-39-32(12-1)15-10-24-40(39)35-17-9-18-38(30-35)47(46-25-11-16-33-13-2-6-21-42(33)46)37-28-26-34(27-29-37)45-31-36-14-3-5-20-41(36)43-22-7-8-23-44(43)45/h1-31H/i2D,6D,11D,13D,16D,21D,25D,26D,27D,28D,29D.

What are the key properties of 2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine?

2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine has a molecular weight of 608.83 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6,7,8-heptadeuterio-N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)naphthalen-1-amine is sourced from PubChem (CID 171452154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).