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

C42H26O — CID 164779699

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

1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 164779699) has the molecular formula C42H26O and a molecular weight of 561.76 g/mol. Its IUPAC name is 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 164779699
• Molecular Formula: C42H26O
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.29
• IUPAC Name: 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-c5cccc6oc7ccccc7c56)c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-12-28-25-31(24-23-27(28)11-1)41-35-17-5-3-15-33(35)40(34-16-4-6-18-36(34)41)30-14-9-13-29(26-30)32-20-10-22-39-42(32)37-19-7-8-21-38(37)43-39/h1-26H/i1D,2D,3D,4D,5D,6D,11D,12D,15D,16D,17D,18D,23D,24D,25D
• InChIKey: RRDCJSDDAKHEEH-NQPNJNIESA-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	561.76
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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran (CID 164779699) is 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-c5cccc6oc7ccccc7c56)c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

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

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

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

1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 561.76 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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 164779699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).