N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine

C52H35N — CID 163547387

About N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine

N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine (PubChem CID 163547387) has the molecular formula C52H35N and a molecular weight of 681.91 g/mol. Its IUPAC name is N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine.

Molecular Properties

• Compound Name: N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine
• PubChem CID: 163547387
• Molecular Formula: C52H35N
• Molecular Weight: 681.91 g/mol
• Exact Mass: 681.33
• IUPAC Name: N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine
• SMILES: [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3c(-c4ccccc4)c4ccccc4c4ccccc34)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccccc1
• InChI: InChI=1S/C52H35N/c1-3-15-36(16-4-1)37-27-31-41(32-28-37)53(50-35-40-19-7-8-20-43(40)44-21-9-12-24-47(44)50)42-33-29-39(30-34-42)52-49-26-14-11-23-46(49)45-22-10-13-25-48(45)51(52)38-17-5-2-6-18-38/h1-35H/i27D,28D,29D,30D,31D,32D,33D,34D
• InChIKey: RKPMQGLVZCKPGU-CFGDSOPNSA-N
• XLogP: 14.77
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.91
LogP ≤ 5	14.77
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-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine?

The IUPAC name of N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine (CID 163547387) is N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine.

What is the SMILES notation for N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine?

The canonical SMILES for N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine is [2H]c1c([2H])c(N(c2c([2H])c([2H])c(-c3c(-c4ccccc4)c4ccccc4c4ccccc34)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccccc1.

What is the InChIKey of N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine?

The InChIKey is RKPMQGLVZCKPGU-CFGDSOPNSA-N. The full InChI is InChI=1S/C52H35N/c1-3-15-36(16-4-1)37-27-31-41(32-28-37)53(50-35-40-19-7-8-20-43(40)44-21-9-12-24-47(44)50)42-33-29-39(30-34-42)52-49-26-14-11-23-46(49)45-22-10-13-25-48(45)51(52)38-17-5-2-6-18-38/h1-35H/i27D,28D,29D,30D,31D,32D,33D,34D.

What are the key properties of N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine?

N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine has a molecular weight of 681.91 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenanthren-9-amine is sourced from PubChem (CID 163547387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).