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

C58H36O — CID 170690484

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

4-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]phenyl]dibenzofuran (PubChem CID 170690484) has the molecular formula C58H36O and a molecular weight of 764.02 g/mol. Its IUPAC name is 4-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]phenyl]dibenzofuran
• PubChem CID: 170690484
• Molecular Formula: C58H36O
• Molecular Weight: 764.02 g/mol
• Exact Mass: 763.37
• IUPAC Name: 4-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)cc4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C58H36O/c1-3-19-43-38(14-1)16-12-27-46(43)52-35-34-39-15-2-4-20-44(39)56(52)57-50-24-7-5-22-48(50)55(49-23-6-8-25-51(49)57)40-32-30-37(31-33-40)41-17-11-18-42(36-41)45-26-13-28-53-47-21-9-10-29-54(47)59-58(45)53/h1-36H/i1D,3D,5D,6D,7D,8D,12D,14D,16D,19D,22D,23D,24D,25D,27D
• InChIKey: OXYWGHWUJDZCPF-IRICMUKESA-N
• XLogP: 16.53
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.02
LogP ≤ 5	16.53
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 4-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]phenyl]dibenzofuran?

The IUPAC name of 4-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]phenyl]dibenzofuran (CID 170690484) is 4-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]phenyl]dibenzofuran.

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

The canonical SMILES for 4-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4ccccc4c3-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)cc4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is OXYWGHWUJDZCPF-IRICMUKESA-N. The full InChI is InChI=1S/C58H36O/c1-3-19-43-38(14-1)16-12-27-46(43)52-35-34-39-15-2-4-20-44(39)56(52)57-50-24-7-5-22-48(50)55(49-23-6-8-25-51(49)57)40-32-30-37(31-33-40)41-17-11-18-42(36-41)45-26-13-28-53-47-21-9-10-29-54(47)59-58(45)53/h1-36H/i1D,3D,5D,6D,7D,8D,12D,14D,16D,19D,22D,23D,24D,25D,27D.

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

4-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]phenyl]dibenzofuran has a molecular weight of 764.02 g/mol, XLogP of 16.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-1-yl]anthracen-9-yl]phenyl]phenyl]dibenzofuran is sourced from PubChem (CID 170690484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).