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

C40H26 — CID 167406715

IUPAC1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
SMILES[2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1cccc2ccccc12
InChIInChI=1S/C40H26/c1-3-15-31-27(11-1)13-9-21-32(31)29-23-25-30(26-24-29)39-35-17-5-7-19-37(35)40(38-20-8-6-18-36(38)39)34-22-10-14-28-12-2-4-16-33(28)34/h1-26H/i5D,6D,7D,8D,17D,18D,19D,20D,23D,24D,25D,26D
InChIKeyOTZMTCVBRRUXDQ-BWYGNFRRSA-N
MW518.72 g/mol
LogP11.30
Rot. Bonds3

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

1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene (PubChem CID 167406715) 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-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
PubChem CID167406715
Molecular FormulaC40H26
Molecular Weight518.72 g/mol
Exact Mass518.28
IUPAC Name1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
SMILES[2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1cccc2ccccc12
InChIInChI=1S/C40H26/c1-3-15-31-27(11-1)13-9-21-32(31)29-23-25-30(26-24-29)39-35-17-5-7-19-37(35)40(38-20-8-6-18-36(38)39)34-22-10-14-28-12-2-4-16-33(28)34/h1-26H/i5D,6D,7D,8D,17D,18D,19D,20D,23D,24D,25D,26D
InChIKeyOTZMTCVBRRUXDQ-BWYGNFRRSA-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-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
CID 166587941
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2-naphthalen-1-ylphenyl)anthracene
CID 167405368
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene
CID 167425230
1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
CID 166587422
1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
CID 177089183
9-bromo-1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracene
CID 153473902
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-phenyl-10-(3-phenylphenyl)anthracene
CID 155641816
1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene
CID 155641476
1,2,3,4,5,6,7,8-octadeuterio-9-[3-(7-naphthalen-1-ylnaphthalen-1-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 176646878
1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
CID 167419015
9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene
CID 167407356
1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 176646881

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene?
The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene (CID 167406715) is 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene?
The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene is [2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1cccc2ccccc12.
What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene?
The InChIKey is OTZMTCVBRRUXDQ-BWYGNFRRSA-N. The full InChI is InChI=1S/C40H26/c1-3-15-31-27(11-1)13-9-21-32(31)29-23-25-30(26-24-29)39-35-17-5-7-19-37(35)40(38-20-8-6-18-36(38)39)34-22-10-14-28-12-2-4-16-33(28)34/h1-26H/i5D,6D,7D,8D,17D,18D,19D,20D,23D,24D,25D,26D.
What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene?
1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-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-1-yl-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene is sourced from PubChem (CID 167406715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).