1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene

C42H26S — CID 166134859

IUPAC1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene
SMILESc1ccc(-c2cccc(-c3cccc4c5ccccc5c5ccccc5c34)c2-c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C42H26S/c1-2-13-27(14-3-1)28-20-10-22-34(40(28)37-24-12-26-39-42(37)36-19-8-9-25-38(36)43-39)35-23-11-21-33-31-16-5-4-15-29(31)30-17-6-7-18-32(30)41(33)35/h1-26H
InChIKeyFEEZJSHAFBTSFM-UHFFFAOYSA-N
MW562.74 g/mol
LogP12.52
Rot. Bonds3

About 1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene

1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene (PubChem CID 166134859) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Name1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene
PubChem CID166134859
Molecular FormulaC42H26S
Molecular Weight562.74 g/mol
Exact Mass562.18
IUPAC Name1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene
SMILESc1ccc(-c2cccc(-c3cccc4c5ccccc5c5ccccc5c34)c2-c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C42H26S/c1-2-13-27(14-3-1)28-20-10-22-34(40(28)37-24-12-26-39-42(37)36-19-8-9-25-38(36)43-39)35-23-11-21-33-31-16-5-4-15-29(31)30-17-6-7-18-32(30)41(33)35/h1-26H
InChIKeyFEEZJSHAFBTSFM-UHFFFAOYSA-N
XLogP12.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenyldibenzothiophene;hydrobromide
CID 174679709
4-[2-dibenzothiophen-1-yl-3-(2-phenylphenyl)phenyl]-5-phenyl-6-(2-phenylphenyl)triazine
CID 166133514
1-(3-chloro-5-phenylphenyl)dibenzothiophene
CID 175911263
1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
1-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b][1]benzothiole
CID 166872383
1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene
CID 156553113
1-(4-fluorophenyl)dibenzothiophene
CID 21111722
N-(2-phenylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 168791054
N-(4-dibenzothiophen-1-ylphenyl)-N,3-diphenyl-2-(2-phenylphenyl)aniline
CID 168790141
2-dibenzothiophen-1-yl-3-phenyl-N-(3-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170665716
(4-dibenzothiophen-1-ylphenyl)methanamine
CID 153362309

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene?
The IUPAC name of 1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene (CID 166134859) is 1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene.
What is the SMILES notation for 1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene?
The canonical SMILES for 1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene is c1ccc(-c2cccc(-c3cccc4c5ccccc5c5ccccc5c34)c2-c2cccc3sc4ccccc4c23)cc1.
What is the InChIKey of 1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene?
The InChIKey is FEEZJSHAFBTSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-2-13-27(14-3-1)28-20-10-22-34(40(28)37-24-12-26-39-42(37)36-19-8-9-25-38(36)43-39)35-23-11-21-33-31-16-5-4-15-29(31)30-17-6-7-18-32(30)41(33)35/h1-26H.
What are the key properties of 1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene?
1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene has a molecular weight of 562.74 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene is sourced from PubChem (CID 166134859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).