1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran

C38H24O — CID 167406167

About 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran

1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran (PubChem CID 167406167) has the molecular formula C38H24O and a molecular weight of 507.68 g/mol. Its IUPAC name is 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran.

Molecular Properties

• Compound Name: 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran
• PubChem CID: 167406167
• Molecular Formula: C38H24O
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.25
• IUPAC Name: 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c([2H])c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c([2H])c4c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C38H24O/c1-3-11-25(12-4-1)27-19-21-35-33(23-27)34-24-28(20-22-36(34)39-35)38-31-17-9-7-15-29(31)37(26-13-5-2-6-14-26)30-16-8-10-18-32(30)38/h1-24H/i1D,3D,4D,11D,12D,19D,20D,21D,22D,23D,24D
• InChIKey: XZCVEEVAXJQYSX-MUFPTOCHSA-N
• XLogP: 10.89
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	10.89
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 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran?

The IUPAC name of 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran (CID 167406167) is 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran.

What is the SMILES notation for 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran?

The canonical SMILES for 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c([2H])c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c([2H])c4c3c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran?

The InChIKey is XZCVEEVAXJQYSX-MUFPTOCHSA-N. The full InChI is InChI=1S/C38H24O/c1-3-11-25(12-4-1)27-19-21-35-33(23-27)34-24-28(20-22-36(34)39-35)38-31-17-9-7-15-29(31)37(26-13-5-2-6-14-26)30-16-8-10-18-32(30)38/h1-24H/i1D,3D,4D,11D,12D,19D,20D,21D,22D,23D,24D.

What are the key properties of 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran?

1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran has a molecular weight of 507.68 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,6,7,9-hexadeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)-8-(10-phenylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 167406167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).