2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8,10-octadeuterio-2-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-4,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline

C51H37N — CID 164831804

About 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8,10-octadeuterio-2-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-4,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline

2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8,10-octadeuterio-2-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-4,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline (PubChem CID 164831804) has the molecular formula C51H37N and a molecular weight of 698.07 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8,10-octadeuterio-2-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-4,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8,10-octadeuterio-2-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-4,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
• PubChem CID: 164831804
• Molecular Formula: C51H37N
• Molecular Weight: 698.07 g/mol
• Exact Mass: 697.51
• IUPAC Name: 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8,10-octadeuterio-2-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-4,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c(N(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c(-c5c([2H])c6c([2H])c(C)c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c4[2H])c([2H])c3[2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C51H37N/c1-36-21-31-47-42(33-36)35-51(49-20-12-11-19-48(47)49)40-24-29-45(30-25-40)52(43-17-9-4-10-18-43)44-27-22-37(23-28-44)41-26-32-46(38-13-5-2-6-14-38)50(34-41)39-15-7-3-8-16-39/h2-35H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D
• InChIKey: ZOAMVXXTYIBENC-QWYJOVPSSA-N
• XLogP: 14.44
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.07
LogP ≤ 5	14.44
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-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8,10-octadeuterio-2-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-4,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline?

The IUPAC name of 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8,10-octadeuterio-2-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-4,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline (CID 164831804) is 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8,10-octadeuterio-2-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-4,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline.

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

The canonical SMILES for 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8,10-octadeuterio-2-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-4,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c([2H])c([2H])c(N(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c(-c5c([2H])c6c([2H])c(C)c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c4[2H])c([2H])c3[2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is ZOAMVXXTYIBENC-QWYJOVPSSA-N. The full InChI is InChI=1S/C51H37N/c1-36-21-31-47-42(33-36)35-51(49-20-12-11-19-48(47)49)40-24-29-45(30-25-40)52(43-17-9-4-10-18-43)44-27-22-37(23-28-44)41-26-32-46(38-13-5-2-6-14-38)50(34-41)39-15-7-3-8-16-39/h2-35H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D,35D.

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

2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8,10-octadeuterio-2-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-4,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline has a molecular weight of 698.07 g/mol, XLogP of 14.44, 7 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-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8,10-octadeuterio-2-methylphenanthren-9-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-4,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline is sourced from PubChem (CID 164831804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).