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

C52H35N — CID 168759240

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

2,3,5-trideuterio-N-[2-deuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-N-[2,3-dideuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline (PubChem CID 168759240) has the molecular formula C52H35N and a molecular weight of 703.04 g/mol. Its IUPAC name is 2,3,5-trideuterio-N-[2-deuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-N-[2,3-dideuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline.

Molecular Properties

• Compound Name: 2,3,5-trideuterio-N-[2-deuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-N-[2,3-dideuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
• PubChem CID: 168759240
• Molecular Formula: C52H35N
• Molecular Weight: 703.04 g/mol
• Exact Mass: 702.46
• IUPAC Name: 2,3,5-trideuterio-N-[2-deuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-N-[2,3-dideuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
• SMILES: [2H]c1cc(-c2c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c23)ccc1N(c1ccc(-c2c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H])c1cc([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C52H35N/c1-2-12-36(13-3-1)37-22-28-42(29-23-37)53(43-30-24-38(25-31-43)51-34-40-14-4-6-16-45(40)47-18-8-10-20-49(47)51)44-32-26-39(27-33-44)52-35-41-15-5-7-17-46(41)48-19-9-11-21-50(48)52/h1-35H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,28D,30D,32D,34D,35D
• InChIKey: AXQXIRZVEVUREO-ZZDXYUDHSA-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	703.04
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 2,3,5-trideuterio-N-[2-deuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-N-[2,3-dideuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline?

The IUPAC name of 2,3,5-trideuterio-N-[2-deuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-N-[2,3-dideuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline (CID 168759240) is 2,3,5-trideuterio-N-[2-deuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-N-[2,3-dideuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline.

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

The canonical SMILES for 2,3,5-trideuterio-N-[2-deuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-N-[2,3-dideuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline is [2H]c1cc(-c2c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c23)ccc1N(c1ccc(-c2c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H])c1cc([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is AXQXIRZVEVUREO-ZZDXYUDHSA-N. The full InChI is InChI=1S/C52H35N/c1-2-12-36(13-3-1)37-22-28-42(29-23-37)53(43-30-24-38(25-31-43)51-34-40-14-4-6-16-45(40)47-18-8-10-20-49(47)51)44-32-26-39(27-33-44)52-35-41-15-5-7-17-46(41)48-19-9-11-21-50(48)52/h1-35H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,28D,30D,32D,34D,35D.

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

2,3,5-trideuterio-N-[2-deuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-N-[2,3-dideuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline has a molecular weight of 703.04 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 2,3,5-trideuterio-N-[2-deuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-N-[2,3-dideuterio-4-(1,2,3,4,5,6,7,8,10-nonadeuteriophenanthren-9-yl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)aniline is sourced from PubChem (CID 168759240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).