1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene

C39H28 — CID 166587652

About 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene

1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene (PubChem CID 166587652) has the molecular formula C39H28 and a molecular weight of 521.81 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene
• PubChem CID: 166587652
• Molecular Formula: C39H28
• Molecular Weight: 521.81 g/mol
• Exact Mass: 521.38
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c([2H])c([2H])c4C)c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C39H28/c1-27-13-5-6-16-31(27)33-18-8-7-17-32(33)28-23-25-30(26-24-28)39-36-21-11-9-19-34(36)38(29-14-3-2-4-15-29)35-20-10-12-22-37(35)39/h2-26H,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
• InChIKey: HTGNHKDIZAESSC-WKQHDLTDSA-N
• XLogP: 10.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.81
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene (CID 166587652) is 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4-c4c([2H])c([2H])c([2H])c([2H])c4C)c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene?

The InChIKey is HTGNHKDIZAESSC-WKQHDLTDSA-N. The full InChI is InChI=1S/C39H28/c1-27-13-5-6-16-31(27)33-18-8-7-17-32(33)28-23-25-30(26-24-28)39-36-21-11-9-19-34(36)38(29-14-3-2-4-15-29)35-20-10-12-22-37(35)39/h2-26H,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.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene?

1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene has a molecular weight of 521.81 g/mol, XLogP of 10.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuterio-6-methylphenyl)phenyl]phenyl]anthracene is sourced from PubChem (CID 166587652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).