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

C53H37N — CID 176757421

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

N-[4-(10-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenanthren-9-amine (PubChem CID 176757421) has the molecular formula C53H37N and a molecular weight of 700.97 g/mol. Its IUPAC name is N-[4-(10-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenanthren-9-amine.

Molecular Properties

• Compound Name: N-[4-(10-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenanthren-9-amine
• PubChem CID: 176757421
• Molecular Formula: C53H37N
• Molecular Weight: 700.97 g/mol
• Exact Mass: 700.37
• IUPAC Name: N-[4-(10-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenanthren-9-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c(N(c4ccc(-c5c(C)c6ccccc6c6ccccc56)cc4)c4cc5ccccc5c5ccccc45)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C53H37N/c1-36-45-16-7-8-18-47(45)49-20-10-12-22-51(49)53(36)41-29-33-44(34-30-41)54(52-35-42-15-5-6-17-46(42)48-19-9-11-21-50(48)52)43-31-27-40(28-32-43)39-25-23-38(24-26-39)37-13-3-2-4-14-37/h2-35H,1H3/i2D,3D,4D,13D,14D,23D,24D,25D,26D,27D,28D,31D,32D
• InChIKey: JAIZQYCODBGPJG-XPSVNPMSSA-N
• XLogP: 15.08
• 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	700.97
LogP ≤ 5	15.08
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-(10-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenanthren-9-amine?

The IUPAC name of N-[4-(10-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenanthren-9-amine (CID 176757421) is N-[4-(10-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenanthren-9-amine.

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

The canonical SMILES for N-[4-(10-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenanthren-9-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c(N(c4ccc(-c5c(C)c6ccccc6c6ccccc56)cc4)c4cc5ccccc5c5ccccc45)c([2H])c3[2H])c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is JAIZQYCODBGPJG-XPSVNPMSSA-N. The full InChI is InChI=1S/C53H37N/c1-36-45-16-7-8-18-47(45)49-20-10-12-22-51(49)53(36)41-29-33-44(34-30-41)54(52-35-42-15-5-6-17-46(42)48-19-9-11-21-50(48)52)43-31-27-40(28-32-43)39-25-23-38(24-26-39)37-13-3-2-4-14-37/h2-35H,1H3/i2D,3D,4D,13D,14D,23D,24D,25D,26D,27D,28D,31D,32D.

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

N-[4-(10-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenanthren-9-amine has a molecular weight of 700.97 g/mol, XLogP of 15.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(10-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]phenanthren-9-amine is sourced from PubChem (CID 176757421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).