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

C42H26O — CID 166587556

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

3-[1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran (PubChem CID 166587556) has the molecular formula C42H26O and a molecular weight of 558.74 g/mol. Its IUPAC name is 3-[1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 3-[1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 166587556
• Molecular Formula: C42H26O
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.27
• IUPAC Name: 3-[1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)oc3ccccc34)c3c([2H])c(-c4ccc5ccccc5c4)c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-11-28(12-3-1)41-35-15-6-7-16-36(35)42(32-21-22-34-33-14-8-9-17-39(33)43-40(34)26-32)38-25-31(20-23-37(38)41)30-19-18-27-10-4-5-13-29(27)24-30/h1-26H/i1D,2D,3D,6D,7D,11D,12D,15D,16D,20D,23D,25D
• InChIKey: CVJCYNPDTVXIBR-OQEUDIKVSA-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	558.74
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 3-[1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 3-[1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran (CID 166587556) is 3-[1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 3-[1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)oc3ccccc34)c3c([2H])c(-c4ccc5ccccc5c4)c([2H])c([2H])c23)c([2H])c1[2H].

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

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

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

3-[1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 558.74 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 3-[1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 166587556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).