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

C42H28 — CID 176646894

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

1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]phenyl]anthracene (PubChem CID 176646894) has the molecular formula C42H28 and a molecular weight of 556.83 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]phenyl]anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]phenyl]anthracene
• PubChem CID: 176646894
• Molecular Formula: C42H28
• Molecular Weight: 556.83 g/mol
• Exact Mass: 556.37
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]phenyl]anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c(-c4ccc(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)cc4)c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C42H28/c1-2-13-32(14-3-1)41-37-19-6-8-21-39(37)42(40-22-9-7-20-38(40)41)34-17-10-16-33(28-34)29-24-26-31(27-25-29)36-23-11-15-30-12-4-5-18-35(30)36/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,28D
• InChIKey: JIOQHRXHGLLQME-AEXNTFLWSA-N
• XLogP: 11.81
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.83
LogP ≤ 5	11.81
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-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]phenyl]anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]phenyl]anthracene (CID 176646894) is 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)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-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]phenyl]anthracene?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]phenyl]anthracene is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c(-c4ccc(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)cc4)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-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]phenyl]anthracene?

The InChIKey is JIOQHRXHGLLQME-AEXNTFLWSA-N. The full InChI is InChI=1S/C42H28/c1-2-13-32(14-3-1)41-37-19-6-8-21-39(37)42(40-22-9-7-20-38(40)41)34-17-10-16-33(28-34)29-24-26-31(27-25-29)36-23-11-15-30-12-4-5-18-35(30)36/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,28D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]phenyl]anthracene has a molecular weight of 556.83 g/mol, XLogP of 11.81, 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-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]phenyl]anthracene is sourced from PubChem (CID 176646894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).