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

C42H26O — CID 170663006

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

1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 170663006) has the molecular formula C42H26O and a molecular weight of 560.75 g/mol. Its IUPAC name is 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 170663006
• Molecular Formula: C42H26O
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.29
• IUPAC Name: 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4ccc(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)c6ccccc56)cc4)c([2H])c32)c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-12-31-28(10-1)11-9-18-33(31)42-36-16-5-3-14-34(36)41(35-15-4-6-17-37(35)42)29-22-20-27(21-23-29)30-24-25-40-38(26-30)32-13-7-8-19-39(32)43-40/h1-26H/i1D,2D,7D,8D,9D,10D,11D,12D,13D,18D,19D,24D,25D,26D
• InChIKey: HMZVWKWXBQKCFS-ZLGGWZJMSA-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	560.75
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 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran (CID 170663006) is 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4ccc(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)c6ccccc56)cc4)c([2H])c32)c1[2H].

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

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

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

1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 560.75 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 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 170663006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).