1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran

C42H26O — CID 170663767

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

1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran (PubChem CID 170663767) has the molecular formula C42H26O and a molecular weight of 559.75 g/mol. Its IUPAC name is 1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran
• PubChem CID: 170663767
• Molecular Formula: C42H26O
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.28
• IUPAC Name: 1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran
• SMILES: [2H]c1c(-c2c3ccccc3c(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c3ccccc23)c([2H])c2c(oc3c(-c4ccccc4)c([2H])c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-12-28(13-3-1)32-19-10-20-37-38-26-31(23-24-39(38)43-42(32)37)41-35-17-8-6-15-33(35)40(34-16-7-9-18-36(34)41)30-22-21-27-11-4-5-14-29(27)25-30/h1-26H/i4D,5D,10D,11D,14D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: XXUULOLZSUDLIT-FIXRGEEZSA-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	559.75
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 1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran?

The IUPAC name of 1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran (CID 170663767) is 1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran.

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

The canonical SMILES for 1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran is [2H]c1c(-c2c3ccccc3c(-c3c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c4c3[2H])c3ccccc23)c([2H])c2c(oc3c(-c4ccccc4)c([2H])c([2H])c([2H])c32)c1[2H].

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

The InChIKey is XXUULOLZSUDLIT-FIXRGEEZSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-28(13-3-1)32-19-10-20-37-38-26-31(23-24-39(38)43-42(32)37)41-35-17-8-6-15-33(35)40(34-16-7-9-18-36(34)41)30-22-21-27-11-4-5-14-29(27)25-30/h1-26H/i4D,5D,10D,11D,14D,19D,20D,21D,22D,23D,24D,25D,26D.

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

1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran has a molecular weight of 559.75 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 1,2,3,6,7,9-hexadeuterio-8-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran is sourced from PubChem (CID 170663767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).