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

C44H26O — CID 51348902

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

4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran (PubChem CID 51348902) has the molecular formula C44H26O and a molecular weight of 589.81 g/mol. Its IUPAC name is 4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran
• PubChem CID: 51348902
• Molecular Formula: C44H26O
• Molecular Weight: 589.81 g/mol
• Exact Mass: 589.32
• IUPAC Name: 4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c4c(-c5cccc6c5oc5ccccc56)c([2H])c([2H])c5c([2H])c([2H])c2c3c54)c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C44H26O/c1-2-9-32-27(7-1)8-5-11-33(32)28-15-17-29(18-16-28)34-23-19-30-22-26-38-35(24-20-31-21-25-37(34)42(30)43(31)38)39-12-6-13-40-36-10-3-4-14-41(36)45-44(39)40/h1-26H/i1D,2D,5D,7D,8D,9D,11D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: UFXTUCNNQFAHHT-SUFIMDQFSA-N
• XLogP: 12.64
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.81
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran?

The IUPAC name of 4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran (CID 51348902) is 4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran.

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

The canonical SMILES for 4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran is [2H]c1c([2H])c(-c2c([2H])c([2H])c3c([2H])c([2H])c4c(-c5cccc6c5oc5ccccc56)c([2H])c([2H])c5c([2H])c([2H])c2c3c54)c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c12.

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

The InChIKey is UFXTUCNNQFAHHT-SUFIMDQFSA-N. The full InChI is InChI=1S/C44H26O/c1-2-9-32-27(7-1)8-5-11-33(32)28-15-17-29(18-16-28)34-23-19-30-22-26-38-35(24-20-31-21-25-37(34)42(30)43(31)38)39-12-6-13-40-36-10-3-4-14-41(36)45-44(39)40/h1-26H/i1D,2D,5D,7D,8D,9D,11D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

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

4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran has a molecular weight of 589.81 g/mol, XLogP of 12.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran is sourced from PubChem (CID 51348902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).