1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene

C46H30 — CID 167425230

IUPAC1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c(-c4ccc(-c5ccccc5)c5ccccc45)c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C46H30/c1-3-14-31(15-4-1)36-28-29-37(39-22-10-9-21-38(36)39)34-26-27-43-44(30-34)46(40-25-13-19-32-16-7-8-20-35(32)40)42-24-12-11-23-41(42)45(43)33-17-5-2-6-18-33/h1-30H/i11D,12D,23D,24D,26D,27D,30D
InChIKeyQDQICZIZQJWJMO-FNFQFDHWSA-N
MW589.79 g/mol
LogP12.97
Rot. Bonds4

About 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene

1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene (PubChem CID 167425230) has the molecular formula C46H30 and a molecular weight of 589.79 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene
PubChem CID167425230
Molecular FormulaC46H30
Molecular Weight589.79 g/mol
Exact Mass589.28
IUPAC Name1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c(-c4ccc(-c5ccccc5)c5ccccc45)c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C46H30/c1-3-14-31(15-4-1)36-28-29-37(39-22-10-9-21-38(36)39)34-26-27-43-44(30-34)46(40-25-13-19-32-16-7-8-20-35(32)40)42-24-12-11-23-41(42)45(43)33-17-5-2-6-18-33/h1-30H/i11D,12D,23D,24D,26D,27D,30D
InChIKeyQDQICZIZQJWJMO-FNFQFDHWSA-N
XLogP12.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.79
LogP ≤ 512.97
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

1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-9-yl-9-phenylanthracene
CID 155641601
1,2,3,4,5,6,8-heptadeuterio-10-(3,5-diphenylphenyl)-7-naphthalen-1-yl-9-phenylanthracene
CID 155641902
1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 155641577
1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(3-phenylphenyl)anthracene;1,2,3,4,5,6,8-heptadeuterio-7,10-diphenyl-9-(3-phenylphenyl)anthracene;1,2,3,4,5,6,8-heptadeuterio-7,10-diphenyl-9-(4-phenylphenyl)anthracene;1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-9-phenyl-10-(4-phenylphenyl)anthracene
CID 160626262
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
1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenyl-9-[(4-phenylnaphthalen-1-yl)methyl]anthracene
CID 167425220
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-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene
CID 155641892
1,2,3,4,5,6,8-heptadeuterio-7,9-dinaphthalen-2-yl-10-phenylanthracene;1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-phenylanthracene;1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-naphthalen-2-yl-9-phenylanthracene;1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-naphthalen-2-yl-9-(4-phenylphenyl)anthracene
CID 158761023
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
1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-2-yl-9-phenylanthracene;1,2,3,4,5,6,8-heptadeuterio-7-naphthalen-1-yl-10-phenanthren-9-yl-9-phenylanthracene;1,2,3,4,5,6,8-heptadeuterio-9-phenanthren-2-yl-7,10-diphenylanthracene;1,2,3,4,5,6,8-heptadeuterio-10-phenanthren-2-yl-7,9-diphenylanthracene
CID 157123768

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene?
The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene (CID 167425230) is 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene.
What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene?
The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene is [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c(-c4ccc(-c5ccccc5)c5ccccc45)c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene?
The InChIKey is QDQICZIZQJWJMO-FNFQFDHWSA-N. The full InChI is InChI=1S/C46H30/c1-3-14-31(15-4-1)36-28-29-37(39-22-10-9-21-38(36)39)34-26-27-43-44(30-34)46(40-25-13-19-32-16-7-8-20-35(32)40)42-24-12-11-23-41(42)45(43)33-17-5-2-6-18-33/h1-30H/i11D,12D,23D,24D,26D,27D,30D.
What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene?
1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene has a molecular weight of 589.79 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 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene is sourced from PubChem (CID 167425230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).