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

C38H24O — CID 167406745

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

1,2,3,4,6,7,8-heptadeuterio-9-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 167406745) has the molecular formula C38H24O and a molecular weight of 512.71 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-9-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8-heptadeuterio-9-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 167406745
• Molecular Formula: C38H24O
• Molecular Weight: 512.71 g/mol
• Exact Mass: 512.28
• IUPAC Name: 1,2,3,4,6,7,8-heptadeuterio-9-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1cc2c(-c3ccc(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)cc3)c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2cc1[2H]
• InChI: InChI=1S/C38H24O/c1-2-11-26(12-3-1)36-29-13-4-6-15-31(29)37(32-16-7-5-14-30(32)36)27-23-21-25(22-24-27)28-18-10-20-35-38(28)33-17-8-9-19-34(33)39-35/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,17D,18D,19D,20D
• InChIKey: SVAATCHNLGGWBG-IAJMDKQYSA-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	512.71
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 1,2,3,4,6,7,8-heptadeuterio-9-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran (CID 167406745) is 1,2,3,4,6,7,8-heptadeuterio-9-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-9-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran is [2H]c1cc2c(-c3ccc(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)cc3)c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2cc1[2H].

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

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

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

1,2,3,4,6,7,8-heptadeuterio-9-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 512.71 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 1,2,3,4,6,7,8-heptadeuterio-9-[4-[2,3,6,7-tetradeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 167406745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).