4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran

C54H34O — CID 170653880

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

4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 170653880) has the molecular formula C54H34O and a molecular weight of 708.93 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 170653880
• Molecular Formula: C54H34O
• Molecular Weight: 708.93 g/mol
• Exact Mass: 708.32
• IUPAC Name: 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5cccc6c5oc5c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cccc56)c4)c4ccccc34)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C54H34O/c1-3-16-35(17-4-1)39-32-33-48(43-23-8-7-22-42(39)43)52-46-26-11-9-24-44(46)51(45-25-10-12-27-47(45)52)38-21-13-20-37(34-38)41-29-15-31-50-49-30-14-28-40(53(49)55-54(41)50)36-18-5-2-6-19-36/h1-34H/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D
• InChIKey: JFZVZISIOYZQOO-PSNUTNEVSA-N
• XLogP: 15.38
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.93
LogP ≤ 5	15.38
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 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran (CID 170653880) is 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5cccc6c5oc5c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cccc56)c4)c4ccccc34)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is JFZVZISIOYZQOO-PSNUTNEVSA-N. The full InChI is InChI=1S/C54H34O/c1-3-16-35(17-4-1)39-32-33-48(43-23-8-7-22-42(39)43)52-46-26-11-9-24-44(46)51(45-25-10-12-27-47(45)52)38-21-13-20-37(34-38)41-29-15-31-50-49-30-14-28-40(53(49)55-54(41)50)36-18-5-2-6-19-36/h1-34H/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D.

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

4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 708.93 g/mol, XLogP of 15.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 170653880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).