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

C42H26O — CID 176786248

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

1,2,3-trideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 176786248) has the molecular formula C42H26O and a molecular weight of 568.80 g/mol. Its IUPAC name is 1,2,3-trideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3-trideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
• PubChem CID: 176786248
• Molecular Formula: C42H26O
• Molecular Weight: 568.80 g/mol
• Exact Mass: 568.34
• IUPAC Name: 1,2,3-trideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c3oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-12-28-25-30(24-23-27(28)11-1)29-13-9-14-31(26-29)40-33-16-3-5-18-35(33)41(36-19-6-4-17-34(36)40)38-21-10-20-37-32-15-7-8-22-39(32)43-42(37)38/h1-26H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,13D,14D,16D,17D,18D,19D,20D,21D,23D,24D,25D,26D
• InChIKey: XQFLKFHUJPILMV-GYXCPTHXSA-N
• XLogP: 12.05
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.80
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-trideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3-trideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran (CID 176786248) is 1,2,3-trideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 1,2,3-trideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?

The canonical SMILES for 1,2,3-trideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c3oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c1[2H].

What is the InChIKey of 1,2,3-trideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?

The InChIKey is XQFLKFHUJPILMV-GYXCPTHXSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-28-25-30(24-23-27(28)11-1)29-13-9-14-31(26-29)40-33-16-3-5-18-35(33)41(36-19-6-4-17-34(36)40)38-21-10-20-37-32-15-7-8-22-39(32)43-42(37)38/h1-26H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,13D,14D,16D,17D,18D,19D,20D,21D,23D,24D,25D,26D.

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

1,2,3-trideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 568.80 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3-trideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 176786248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).