2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene

C66H60Se — CID 158735479

IUPAC2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene
SMILESCCc1cc(-c2c3ccccc3c(-c3ccc4[se]c5c(-c6c7ccccc7c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc67)cccc5c4c3)c3ccccc23)cc(C(C)(C)C)c1
InChIInChI=1S/C66H60Se/c1-11-40-33-42(35-44(34-40)64(2,3)4)60-49-23-14-12-21-47(49)59(48-22-13-15-24-50(48)60)41-31-32-58-57(38-41)55-29-20-30-56(63(55)67-58)62-53-27-18-16-25-51(53)61(52-26-17-19-28-54(52)62)43-36-45(65(5,6)7)39-46(37-43)66(8,9)10/h12-39H,11H2,1-10H3
InChIKeyKZLOGWZCYBYMCE-UHFFFAOYSA-N
MW932.17 g/mol
LogP18.79
Rot. Bonds5

About 2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene

2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene (PubChem CID 158735479) has the molecular formula C66H60Se and a molecular weight of 932.17 g/mol. Its IUPAC name is 2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene.

Molecular Properties

Compound Name2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene
PubChem CID158735479
Molecular FormulaC66H60Se
Molecular Weight932.17 g/mol
Exact Mass932.39
IUPAC Name2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene
SMILESCCc1cc(-c2c3ccccc3c(-c3ccc4[se]c5c(-c6c7ccccc7c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc67)cccc5c4c3)c3ccccc23)cc(C(C)(C)C)c1
InChIInChI=1S/C66H60Se/c1-11-40-33-42(35-44(34-40)64(2,3)4)60-49-23-14-12-21-47(49)59(48-22-13-15-24-50(48)60)41-31-32-58-57(38-41)55-29-20-30-56(63(55)67-58)62-53-27-18-16-25-51(53)61(52-26-17-19-28-54(52)62)43-36-45(65(5,6)7)39-46(37-43)66(8,9)10/h12-39H,11H2,1-10H3
InChIKeyKZLOGWZCYBYMCE-UHFFFAOYSA-N
XLogP18.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.17
LogP ≤ 518.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 159680048
2-[10-(2,6-dimethylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 161194508
2-[10-[6-(10-phenylanthracen-9-yl)dibenzoselenophen-2-yl]anthracen-9-yl]dibenzofuran
CID 158658340
2-methyl-5-[10-[8-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]furan
CID 161168081
6-(10-cyclohexylanthracen-9-yl)-2-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 157102441
2,6-bis[10-(2-adamantyl)anthracen-9-yl]dibenzoselenophene
CID 160966210
1,6-bis(10-naphthalen-2-ylanthracen-9-yl)dibenzoselenophene
CID 158380957
1,7-bis[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzothiophene
CID 166706217
3-(10-naphthalen-2-ylanthracen-9-yl)-6-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 158253863
9-tert-butyl-2-(3,5-ditert-butylphenyl)-10-naphthalen-1-ylanthracene
CID 123207711
9-(3-tert-butylphenyl)-10-[8-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 144837312
2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene
CID 161388105

Frequently Asked Questions

What is the IUPAC name of 2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene?
The IUPAC name of 2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene (CID 158735479) is 2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene.
What is the SMILES notation for 2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene?
The canonical SMILES for 2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene is CCc1cc(-c2c3ccccc3c(-c3ccc4[se]c5c(-c6c7ccccc7c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc67)cccc5c4c3)c3ccccc23)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene?
The InChIKey is KZLOGWZCYBYMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60Se/c1-11-40-33-42(35-44(34-40)64(2,3)4)60-49-23-14-12-21-47(49)59(48-22-13-15-24-50(48)60)41-31-32-58-57(38-41)55-29-20-30-56(63(55)67-58)62-53-27-18-16-25-51(53)61(52-26-17-19-28-54(52)62)43-36-45(65(5,6)7)39-46(37-43)66(8,9)10/h12-39H,11H2,1-10H3.
What are the key properties of 2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene?
2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene has a molecular weight of 932.17 g/mol, XLogP of 18.79, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(3-tert-butyl-5-ethylphenyl)anthracen-9-yl]-6-[10-(3,5-ditert-butylphenyl)anthracen-9-yl]dibenzoselenophene is sourced from PubChem (CID 158735479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).