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

C36H22O — CID 176815556

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

1,2,3,4-tetradeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran (PubChem CID 176815556) has the molecular formula C36H22O and a molecular weight of 481.64 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran
• PubChem CID: 176815556
• Molecular Formula: C36H22O
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.24
• IUPAC Name: 1,2,3,4-tetradeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3ccc(-c4c5ccccc5c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5ccccc45)cc32)c1[2H]
• InChI: InChI=1S/C36H22O/c1-2-12-25-23(10-1)11-9-18-27(25)36-30-16-5-3-14-28(30)35(29-15-4-6-17-31(29)36)24-20-21-34-32(22-24)26-13-7-8-19-33(26)37-34/h1-22H/i1D,2D,7D,8D,9D,10D,11D,12D,13D,18D,19D
• InChIKey: CRZYXFMREXNDDR-NUUUODFBSA-N
• XLogP: 10.38
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	10.38
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-tetradeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4-tetradeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran (CID 176815556) is 1,2,3,4-tetradeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4-tetradeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3ccc(-c4c5ccccc5c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5ccccc45)cc32)c1[2H].

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

The InChIKey is CRZYXFMREXNDDR-NUUUODFBSA-N. The full InChI is InChI=1S/C36H22O/c1-2-12-25-23(10-1)11-9-18-27(25)36-30-16-5-3-14-28(30)35(29-15-4-6-17-31(29)36)24-20-21-34-32(22-24)26-13-7-8-19-33(26)37-34/h1-22H/i1D,2D,7D,8D,9D,10D,11D,12D,13D,18D,19D.

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

1,2,3,4-tetradeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 481.64 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetradeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 176815556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).