1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene

C40H26 — CID 167407292

IUPAC1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene
SMILES[2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1ccc2ccccc2c1
InChIInChI=1S/C40H26/c1-3-11-31-25-33(23-19-27(31)9-1)29-17-21-30(22-18-29)39-35-13-5-7-15-37(35)40(38-16-8-6-14-36(38)39)34-24-20-28-10-2-4-12-32(28)26-34/h1-26H/i5D,6D,7D,8D,13D,14D,15D,16D,17D,18D,21D,22D
InChIKeyUVKXKMPWVQQLGE-JEYBMIRHSA-N
MW518.72 g/mol
LogP11.30
Rot. Bonds3

About 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene

1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene (PubChem CID 167407292) has the molecular formula C40H26 and a molecular weight of 518.72 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene
PubChem CID167407292
Molecular FormulaC40H26
Molecular Weight518.72 g/mol
Exact Mass518.28
IUPAC Name1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene
SMILES[2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1ccc2ccccc2c1
InChIInChI=1S/C40H26/c1-3-11-31-25-33(23-19-27(31)9-1)29-17-21-30(22-18-29)39-35-13-5-7-15-37(35)40(38-16-8-6-14-36(38)39)34-24-20-28-10-2-4-12-32(28)26-34/h1-26H/i5D,6D,7D,8D,13D,14D,15D,16D,17D,18D,21D,22D
InChIKeyUVKXKMPWVQQLGE-JEYBMIRHSA-N
XLogP11.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 156625068
1,2,3,4,5,6,7,8-octadeuterio-9-(3-naphthalen-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 156624963
1,2,3,4-tetradeuterio-6,9,10-trinaphthalen-2-ylanthracene
CID 58518603
2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]triphenylene
CID 162703120
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracene
CID 58142215
1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene
CID 155641581
3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
CID 167405579
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
1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenanthren-2-yl-10-phenylanthracene
CID 155641471
9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
CID 167406859
1,2,3,4,6,7,8-heptadeuterio-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 169293319
1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(2-phenylphenyl)anthracene
CID 155641509

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene?
The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene (CID 167407292) is 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene?
The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene is [2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1ccc2ccccc2c1.
What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene?
The InChIKey is UVKXKMPWVQQLGE-JEYBMIRHSA-N. The full InChI is InChI=1S/C40H26/c1-3-11-31-25-33(23-19-27(31)9-1)29-17-21-30(22-18-29)39-35-13-5-7-15-37(35)40(38-16-8-6-14-36(38)39)34-24-20-28-10-2-4-12-32(28)26-34/h1-26H/i5D,6D,7D,8D,13D,14D,15D,16D,17D,18D,21D,22D.
What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene?
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene has a molecular weight of 518.72 g/mol, XLogP of 11.30, 3 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-naphthalen-2-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracene is sourced from PubChem (CID 167407292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).