1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene

C46H30 — CID 176646952

About 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (PubChem CID 176646952) has the molecular formula C46H30 and a molecular weight of 595.83 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• PubChem CID: 176646952
• Molecular Formula: C46H30
• Molecular Weight: 595.83 g/mol
• Exact Mass: 595.32
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cc(-c5ccc6ccccc6c5)cc5ccccc45)cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C46H30/c1-2-13-33(14-3-1)45-40-18-8-10-20-42(40)46(43-21-11-9-19-41(43)45)34-25-23-32(24-26-34)44-30-38(29-37-16-6-7-17-39(37)44)36-27-22-31-12-4-5-15-35(31)28-36/h1-30H/i1D,2D,3D,8D,9D,10D,11D,13D,14D,18D,19D,20D,21D
• InChIKey: JSVMTOLGFFBTSV-FQEVVSQJSA-N
• XLogP: 12.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.83
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (CID 176646952) is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cc(-c5ccc6ccccc6c5)cc5ccccc45)cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is JSVMTOLGFFBTSV-FQEVVSQJSA-N. The full InChI is InChI=1S/C46H30/c1-2-13-33(14-3-1)45-40-18-8-10-20-42(40)46(43-21-11-9-19-41(43)45)34-25-23-32(24-26-34)44-30-38(29-37-16-6-7-17-39(37)44)36-27-22-31-12-4-5-15-35(31)28-36/h1-30H/i1D,2D,3D,8D,9D,10D,11D,13D,14D,18D,19D,20D,21D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene has a molecular weight of 595.83 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-naphthalen-2-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is sourced from PubChem (CID 176646952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).