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

C62H38O — CID 170690491

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

4-[4-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-[1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]anthracen-9-yl]naphthalen-1-yl]phenyl]dibenzofuran (PubChem CID 170690491) has the molecular formula C62H38O and a molecular weight of 814.08 g/mol. Its IUPAC name is 4-[4-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-[1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]anthracen-9-yl]naphthalen-1-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[4-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-[1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]anthracen-9-yl]naphthalen-1-yl]phenyl]dibenzofuran
• PubChem CID: 170690491
• Molecular Formula: C62H38O
• Molecular Weight: 814.08 g/mol
• Exact Mass: 813.39
• IUPAC Name: 4-[4-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-[1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]anthracen-9-yl]naphthalen-1-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5cccc6c(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)cccc56)c5c([2H])c([2H])c([2H])c([2H])c45)ccc4ccccc34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C62H38O/c1-2-16-43-38-44(35-30-39(43)14-1)59-46-17-4-3-15-40(46)36-37-57(59)61-54-21-7-5-19-52(54)60(53-20-6-8-22-55(53)61)51-27-13-25-48-45(23-11-26-49(48)51)41-31-33-42(34-32-41)47-24-12-28-56-50-18-9-10-29-58(50)63-62(47)56/h1-38H/i1D,2D,5D,6D,7D,8D,14D,16D,19D,20D,21D,22D,30D,35D,38D
• InChIKey: ILRARSDDJJWTJF-DFFLKQMHSA-N
• XLogP: 17.69
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.08
LogP ≤ 5	17.69
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-[4-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-[1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]anthracen-9-yl]naphthalen-1-yl]phenyl]dibenzofuran?

The IUPAC name of 4-[4-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-[1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]anthracen-9-yl]naphthalen-1-yl]phenyl]dibenzofuran (CID 170690491) is 4-[4-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-[1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]anthracen-9-yl]naphthalen-1-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 4-[4-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-[1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]anthracen-9-yl]naphthalen-1-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5cccc6c(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)cccc56)c5c([2H])c([2H])c([2H])c([2H])c45)ccc4ccccc34)c([2H])c([2H])c2c1[2H].

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

The InChIKey is ILRARSDDJJWTJF-DFFLKQMHSA-N. The full InChI is InChI=1S/C62H38O/c1-2-16-43-38-44(35-30-39(43)14-1)59-46-17-4-3-15-40(46)36-37-57(59)61-54-21-7-5-19-52(54)60(53-20-6-8-22-55(53)61)51-27-13-25-48-45(23-11-26-49(48)51)41-31-33-42(34-32-41)47-24-12-28-56-50-18-9-10-29-58(50)63-62(47)56/h1-38H/i1D,2D,5D,6D,7D,8D,14D,16D,19D,20D,21D,22D,30D,35D,38D.

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

4-[4-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-[1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]anthracen-9-yl]naphthalen-1-yl]phenyl]dibenzofuran has a molecular weight of 814.08 g/mol, XLogP of 17.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[1,2,3,4,5,6,7,8-octadeuterio-10-[1-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)naphthalen-2-yl]anthracen-9-yl]naphthalen-1-yl]phenyl]dibenzofuran is sourced from PubChem (CID 170690491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).