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

C42H26O — CID 167406200

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

1,2,3,4,6,7,8-heptadeuterio-9-[2,3,6,7-tetradeuterio-10-[2,3,5,6-tetradeuterio-4-(4,5,6,7,8-pentadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 167406200) has the molecular formula C42H26O and a molecular weight of 566.79 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,6,7-tetradeuterio-10-[2,3,5,6-tetradeuterio-4-(4,5,6,7,8-pentadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,6,7-tetradeuterio-10-[2,3,5,6-tetradeuterio-4-(4,5,6,7,8-pentadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
• PubChem CID: 167406200
• Molecular Formula: C42H26O
• Molecular Weight: 566.79 g/mol
• Exact Mass: 566.32
• IUPAC Name: 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,6,7-tetradeuterio-10-[2,3,5,6-tetradeuterio-4-(4,5,6,7,8-pentadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1cc2c(-c3c([2H])c([2H])c(-c4cc([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4)c([2H])c3[2H])c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c2cc1[2H]
• InChI: InChI=1S/C42H26O/c1-2-11-30-26-31(25-22-27(30)10-1)28-20-23-29(24-21-28)40-32-12-3-5-14-34(32)41(35-15-6-4-13-33(35)40)37-17-9-19-39-42(37)36-16-7-8-18-38(36)43-39/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,16D,17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: PORNSKVOWHQRKJ-XWBBTUHVSA-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	566.79
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 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,6,7-tetradeuterio-10-[2,3,5,6-tetradeuterio-4-(4,5,6,7,8-pentadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,6,7-tetradeuterio-10-[2,3,5,6-tetradeuterio-4-(4,5,6,7,8-pentadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran (CID 167406200) is 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,6,7-tetradeuterio-10-[2,3,5,6-tetradeuterio-4-(4,5,6,7,8-pentadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,6,7-tetradeuterio-10-[2,3,5,6-tetradeuterio-4-(4,5,6,7,8-pentadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1cc2c(-c3c([2H])c([2H])c(-c4cc([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4)c([2H])c3[2H])c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c2cc1[2H].

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

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

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

1,2,3,4,6,7,8-heptadeuterio-9-[2,3,6,7-tetradeuterio-10-[2,3,5,6-tetradeuterio-4-(4,5,6,7,8-pentadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 566.79 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 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,6,7-tetradeuterio-10-[2,3,5,6-tetradeuterio-4-(4,5,6,7,8-pentadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 167406200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).