2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline

C38H27N — CID 177069584

About 2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline

2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (PubChem CID 177069584) has the molecular formula C38H27N and a molecular weight of 523.80 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• PubChem CID: 177069584
• Molecular Formula: C38H27N
• Molecular Weight: 523.80 g/mol
• Exact Mass: 523.38
• IUPAC Name: 2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c(Nc4c([2H])c([2H])c(-c5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c4[2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C38H27N/c1-2-9-27(10-3-1)30-12-8-13-31(25-30)28-17-21-33(22-18-28)39-34-23-19-29(20-24-34)38-26-32-11-4-5-14-35(32)36-15-6-7-16-37(36)38/h1-26,39H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: SBAVSBCGPCBGPU-JDLHVYKBSA-N
• XLogP: 10.74
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.80
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	1
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 2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

The IUPAC name of 2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline (CID 177069584) is 2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline.

What is the SMILES notation for 2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

The canonical SMILES for 2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c(Nc4c([2H])c([2H])c(-c5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c4[2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

The InChIKey is SBAVSBCGPCBGPU-JDLHVYKBSA-N. The full InChI is InChI=1S/C38H27N/c1-2-9-27(10-3-1)30-12-8-13-31(25-30)28-17-21-33(22-18-28)39-34-23-19-29(20-24-34)38-26-32-11-4-5-14-35(32)36-15-6-7-16-37(36)38/h1-26,39H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

What are the key properties of 2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline?

2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline has a molecular weight of 523.80 g/mol, XLogP of 10.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetradeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline is sourced from PubChem (CID 177069584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).