2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene

C58H34SSe — CID 161388105

IUPAC2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)[se]c3c(-c5c6ccccc6c(-c6ccc7sc8ccccc8c7c6)c6ccccc56)cccc34)c3ccccc23)cc1
InChIInChI=1S/C58H34SSe/c1-2-15-35(16-3-1)54-40-18-4-6-20-42(40)56(43-21-7-5-19-41(43)54)37-29-31-39-48-26-14-27-49(58(48)60-53(39)34-37)57-46-24-10-8-22-44(46)55(45-23-9-11-25-47(45)57)36-30-32-52-50(33-36)38-17-12-13-28-51(38)59-52/h1-34H
InChIKeyDXYJFXIWZBXSSS-UHFFFAOYSA-N
MW841.94 g/mol
LogP16.70
Rot. Bonds4

About 2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene

2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene (PubChem CID 161388105) has the molecular formula C58H34SSe and a molecular weight of 841.94 g/mol. Its IUPAC name is 2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene.

Molecular Properties

Compound Name2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene
PubChem CID161388105
Molecular FormulaC58H34SSe
Molecular Weight841.94 g/mol
Exact Mass842.15
IUPAC Name2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)[se]c3c(-c5c6ccccc6c(-c6ccc7sc8ccccc8c7c6)c6ccccc56)cccc34)c3ccccc23)cc1
InChIInChI=1S/C58H34SSe/c1-2-15-35(16-3-1)54-40-18-4-6-20-42(40)56(43-21-7-5-19-41(43)54)37-29-31-39-48-26-14-27-49(58(48)60-53(39)34-37)57-46-24-10-8-22-44(46)55(45-23-9-11-25-47(45)57)36-30-32-52-50(33-36)38-17-12-13-28-51(38)59-52/h1-34H
InChIKeyDXYJFXIWZBXSSS-UHFFFAOYSA-N
XLogP16.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.94
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-phenyl-8-[10-[6-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene
CID 159766777
3-(10-naphthalen-2-ylanthracen-9-yl)-6-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 158253863
1-[10-[6-(10-dibenzothiophen-1-ylanthracen-9-yl)dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene;2-[10-[6-(10-dibenzothiophen-2-ylanthracen-9-yl)dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene;3-[10-[6-(10-dibenzothiophen-3-ylanthracen-9-yl)dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene;4-[10-[6-(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzoselenophen-1-yl]anthracen-9-yl]dibenzothiophene
CID 162098129
2-(7-dibenzothiophen-2-yl-9,10-diphenylanthracen-2-yl)dibenzothiophene
CID 59745938
2-phenyl-8-[10-[7-[10-(8-phenyldibenzothiophen-2-yl)anthracen-9-yl]dibenzoselenophen-2-yl]anthracen-9-yl]dibenzothiophene
CID 161492275
6-[10-(2-isocyanophenyl)anthracen-9-yl]-3-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 159872213
3-[10-[6-(10-phenylanthracen-9-yl)dibenzoselenophen-3-yl]anthracen-9-yl]dibenzofuran
CID 162445716
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
2-[10-[3-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]anthracen-9-yl]dibenzothiophene
CID 153438373
2-[10-(2,6-dimethylphenyl)anthracen-9-yl]-6-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 161194508
7-(10-dibenzothiophen-2-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 122426281
6-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-2-(10-phenylanthracen-9-yl)dibenzoselenophene
CID 159680048

Frequently Asked Questions

What is the IUPAC name of 2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene?
The IUPAC name of 2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene (CID 161388105) is 2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene.
What is the SMILES notation for 2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene?
The canonical SMILES for 2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene is c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)[se]c3c(-c5c6ccccc6c(-c6ccc7sc8ccccc8c7c6)c6ccccc56)cccc34)c3ccccc23)cc1.
What is the InChIKey of 2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene?
The InChIKey is DXYJFXIWZBXSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34SSe/c1-2-15-35(16-3-1)54-40-18-4-6-20-42(40)56(43-21-7-5-19-41(43)54)37-29-31-39-48-26-14-27-49(58(48)60-53(39)34-37)57-46-24-10-8-22-44(46)55(45-23-9-11-25-47(45)57)36-30-32-52-50(33-36)38-17-12-13-28-51(38)59-52/h1-34H.
What are the key properties of 2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene?
2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene has a molecular weight of 841.94 g/mol, XLogP of 16.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[7-(10-phenylanthracen-9-yl)dibenzoselenophen-4-yl]anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 161388105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).