2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene

C42H26 — CID 166046962

About 2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene

2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene (PubChem CID 166046962) has the molecular formula C42H26 and a molecular weight of 551.80 g/mol. Its IUPAC name is 2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene.

Molecular Properties

• Compound Name: 2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene
• PubChem CID: 166046962
• Molecular Formula: C42H26
• Molecular Weight: 551.80 g/mol
• Exact Mass: 551.34
• IUPAC Name: 2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene
• SMILES: [2H]c1c(-c2cccc(-c3c([2H])c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c5c4c3[2H])c2)cc2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1c1c([2H])c([2H])c([2H])c([2H])c21
• InChI: InChI=1S/C42H26/c1-3-16-35-31(12-1)33-14-5-7-18-37(33)41-25-29(20-22-39(35)41)27-10-9-11-28(24-27)30-21-23-40-36-17-4-2-13-32(36)34-15-6-8-19-38(34)42(40)26-30/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,25D
• InChIKey: FEEVDOPOKYHDKB-HYZAYFHHSA-N
• XLogP: 11.94
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.80
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene?

The IUPAC name of 2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene (CID 166046962) is 2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene.

What is the SMILES notation for 2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene?

The canonical SMILES for 2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene is [2H]c1c(-c2cccc(-c3c([2H])c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c5c4c3[2H])c2)cc2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1c1c([2H])c([2H])c([2H])c([2H])c21.

What is the InChIKey of 2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene?

The InChIKey is FEEVDOPOKYHDKB-HYZAYFHHSA-N. The full InChI is InChI=1S/C42H26/c1-3-16-35-31(12-1)33-14-5-7-18-37(33)41-25-29(20-22-39(35)41)27-10-9-11-28(24-27)30-21-23-40-36-17-4-2-13-32(36)34-15-6-8-19-38(34)42(40)26-30/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,25D.

What are the key properties of 2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene?

2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene has a molecular weight of 551.80 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4,5,6,7,8,9,10,11,12-decadeuteriotriphenylen-2-yl)phenyl]-1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylene is sourced from PubChem (CID 166046962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).