6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene

C40H28 — CID 168838249

IUPAC6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4c3cc(CC)c3cc5ccccc5cc34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C40H28/c1-2-26-23-37-30(38-25-29-16-7-6-15-28(29)24-36(26)38)21-12-22-35(37)40-33-19-10-8-17-31(33)39(27-13-4-3-5-14-27)32-18-9-11-20-34(32)40/h3-25H,2H2,1H3/i3D,4D,5D,13D,14D
InChIKeyIKSYGBAEICJIJL-OSAFIOQKSA-N
MW513.69 g/mol
LogP11.35
Rot. Bonds3

About 6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene

6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene (PubChem CID 168838249) has the molecular formula C40H28 and a molecular weight of 513.69 g/mol. Its IUPAC name is 6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene.

Molecular Properties

Compound Name6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene
PubChem CID168838249
Molecular FormulaC40H28
Molecular Weight513.69 g/mol
Exact Mass513.25
IUPAC Name6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4c3cc(CC)c3cc5ccccc5cc34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C40H28/c1-2-26-23-37-30(38-25-29-16-7-6-15-28(29)24-36(26)38)21-12-22-35(37)40-33-19-10-8-17-31(33)39(27-13-4-3-5-14-27)32-18-9-11-20-34(32)40/h3-25H,2H2,1H3/i3D,4D,5D,13D,14D
InChIKeyIKSYGBAEICJIJL-OSAFIOQKSA-N
XLogP11.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[5-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
CID 140593106
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-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
CID 167406715
4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene
CID 140593081
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
9-naphthalen-1-yl-10-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracene
CID 140620857
9-(3,5-diphenylphenyl)-10-phenylanthracene;9-naphthalen-1-yl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;9-(3-naphthalen-2-ylphenyl)-10-phenylanthracene
CID 163814525
bis(9-naphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene);9-naphthalen-1-yl-10-(4-naphthalen-1-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene;9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-(4-naphthalen-1-ylphenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 162156061
bis(9-naphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene);9-naphthalen-2-yl-10-(4-naphthalen-1-ylphenyl)anthracene;9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-(4-naphthalen-1-ylphenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene;9-(4-naphthalen-2-ylphenyl)-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 159008970
7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene
CID 171415316
4-(1,2,3,4,5,6,7-heptadeuterio-10-naphthalen-1-ylanthracen-9-yl)benzo[a]anthracene
CID 172547641
4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
CID 164737873

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene?
The IUPAC name of 6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene (CID 168838249) is 6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene.
What is the SMILES notation for 6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene?
The canonical SMILES for 6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc4c3cc(CC)c3cc5ccccc5cc34)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene?
The InChIKey is IKSYGBAEICJIJL-OSAFIOQKSA-N. The full InChI is InChI=1S/C40H28/c1-2-26-23-37-30(38-25-29-16-7-6-15-28(29)24-36(26)38)21-12-22-35(37)40-33-19-10-8-17-31(33)39(27-13-4-3-5-14-27)32-18-9-11-20-34(32)40/h3-25H,2H2,1H3/i3D,4D,5D,13D,14D.
What are the key properties of 6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene?
6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene has a molecular weight of 513.69 g/mol, XLogP of 11.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[a]anthracene is sourced from PubChem (CID 168838249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).