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

C40H26 — CID 176726930

IUPAC1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene
SMILES[2H]c1ccc(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c(-c5ccc6ccccc6c5)cccc34)c3c([2H])c([2H])c([2H])c([2H])c23)cc1[2H]
InChIInChI=1S/C40H26/c1-2-13-28(14-3-1)39-35-16-6-8-18-37(35)40(38-19-9-7-17-36(38)39)34-23-11-21-32-31(20-10-22-33(32)34)30-25-24-27-12-4-5-15-29(27)26-30/h1-26H/i1D,2D,6D,7D,8D,9D,16D,17D,18D,19D
InChIKeyCEAKSDJPFOXOFY-SRFGLDILSA-N
MW516.71 g/mol
LogP11.30
Rot. Bonds3

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

1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene (PubChem CID 176726930) has the molecular formula C40H26 and a molecular weight of 516.71 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene
PubChem CID176726930
Molecular FormulaC40H26
Molecular Weight516.71 g/mol
Exact Mass516.27
IUPAC Name1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene
SMILES[2H]c1ccc(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c(-c5ccc6ccccc6c5)cccc34)c3c([2H])c([2H])c([2H])c([2H])c23)cc1[2H]
InChIInChI=1S/C40H26/c1-2-13-28(14-3-1)39-35-16-6-8-18-37(35)40(38-19-9-7-17-36(38)39)34-23-11-21-32-31(20-10-22-33(32)34)30-25-24-27-12-4-5-15-29(27)26-30/h1-26H/i1D,2D,6D,7D,8D,9D,16D,17D,18D,19D
InChIKeyCEAKSDJPFOXOFY-SRFGLDILSA-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 ≤ 500516.71
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

9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene
CID 176726854
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[5-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]naphthalen-1-yl]anthracene
CID 176726740
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(6,7,8-trideuterio-5-naphthalen-2-ylnaphthalen-1-yl)anthracene
CID 176726667
1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene
CID 155641476
1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-6-phenylpyrene
CID 171415179
9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene;9-naphthalen-2-yl-10-(3-naphthalen-2-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene;9-(3-naphthalen-1-ylphenyl)-10-phenylanthracene;1-[10-(2-phenylphenyl)anthracen-9-yl]pyrene;1,2,3,4-tetradeuterio-9-(3-phenylphenyl)-10-(4-phenylphenyl)anthracene
CID 159025399
1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-2-yl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 155641854
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-naphthalen-2-yl-7-phenylanthracene
CID 155641618
1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-9-naphthalen-2-yl-7-phenylanthracene
CID 155641849
1,2,3,4,5,6,7,8-octadeuterio-9-(3-naphthalen-2-ylphenyl)-10-(4-phenylphenyl)anthracene
CID 156624963
1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
CID 177089183
9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-naphthalen-2-ylanthracene;1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-naphthalen-2-ylanthracene
CID 164992403

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene?
The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene (CID 176726930) is 1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene?
The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene is [2H]c1ccc(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c(-c5ccc6ccccc6c5)cccc34)c3c([2H])c([2H])c([2H])c([2H])c23)cc1[2H].
What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene?
The InChIKey is CEAKSDJPFOXOFY-SRFGLDILSA-N. The full InChI is InChI=1S/C40H26/c1-2-13-28(14-3-1)39-35-16-6-8-18-37(35)40(38-19-9-7-17-36(38)39)34-23-11-21-32-31(20-10-22-33(32)34)30-25-24-27-12-4-5-15-29(27)26-30/h1-26H/i1D,2D,6D,7D,8D,9D,16D,17D,18D,19D.
What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene?
1,2,3,4,5,6,7,8-octadeuterio-9-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene has a molecular weight of 516.71 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-(3,4-dideuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene is sourced from PubChem (CID 176726930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).