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

C42H28 — CID 155641577

IUPAC1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccccc4)c4ccccc34)c3c([2H])c([2H])c(-c4ccccc4)c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C42H28/c1-4-14-29(15-5-1)32-24-25-39-40(28-32)41(31-18-8-3-9-19-31)36-22-12-13-23-37(36)42(39)38-27-26-33(30-16-6-2-7-17-30)34-20-10-11-21-35(34)38/h1-28H/i12D,13D,22D,23D,24D,25D,28D
InChIKeyUOAZNBVTWVWQHQ-NDCHUVFUSA-N
MW539.73 g/mol
LogP11.81
Rot. Bonds4

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

1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene (PubChem CID 155641577) has the molecular formula C42H28 and a molecular weight of 539.73 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene
PubChem CID155641577
Molecular FormulaC42H28
Molecular Weight539.73 g/mol
Exact Mass539.26
IUPAC Name1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccccc4)c4ccccc34)c3c([2H])c([2H])c(-c4ccccc4)c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C42H28/c1-4-14-29(15-5-1)32-24-25-39-40(28-32)41(31-18-8-3-9-19-31)36-22-12-13-23-37(36)42(39)38-27-26-33(30-16-6-2-7-17-30)34-20-10-11-21-35(34)38/h1-28H/i12D,13D,22D,23D,24D,25D,28D
InChIKeyUOAZNBVTWVWQHQ-NDCHUVFUSA-N
XLogP11.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.73
LogP ≤ 511.81
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-9-naphthalen-1-yl-10-phenyl-7-(4-phenylnaphthalen-1-yl)anthracene
CID 167425230
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-7-phenyl-10-(3-phenylphenyl)anthracene
CID 155641816
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-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-10-(3,5-diphenylphenyl)-7-naphthalen-1-yl-9-phenylanthracene
CID 155641902
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-7-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)anthracene
CID 155641476
1,2,3,4,5,6,8-heptadeuterio-10-naphthalen-1-yl-9-naphthalen-2-yl-7-phenylanthracene
CID 155641849
1,2,3,4,5,6,8-heptadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-7-phenylanthracene
CID 155641783
1,3,4,6,7,9-hexadeuterio-2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405906
1,2,4,6,8,9-hexadeuterio-3-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405497

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene?
The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene (CID 155641577) is 1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene.
What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene?
The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccccc4)c4ccccc34)c3c([2H])c([2H])c(-c4ccccc4)c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene?
The InChIKey is UOAZNBVTWVWQHQ-NDCHUVFUSA-N. The full InChI is InChI=1S/C42H28/c1-4-14-29(15-5-1)32-24-25-39-40(28-32)41(31-18-8-3-9-19-31)36-22-12-13-23-37(36)42(39)38-27-26-33(30-16-6-2-7-17-30)34-20-10-11-21-35(34)38/h1-28H/i12D,13D,22D,23D,24D,25D,28D.
What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene?
1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene has a molecular weight of 539.73 g/mol, XLogP of 11.81, 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-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene is sourced from PubChem (CID 155641577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).