1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene

C44H28S — CID 156553113

IUPAC1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene
SMILESc1ccc(-c2cccc(-c3ccccc3)c2-c2sc(-c3cccc4c5ccccc5c5ccccc5c34)c3ccccc23)cc1
InChIInChI=1S/C44H28S/c1-3-15-29(16-4-1)31-25-13-26-32(30-17-5-2-6-18-30)42(31)44-39-24-12-11-23-38(39)43(45-44)40-28-14-27-37-35-20-8-7-19-33(35)34-21-9-10-22-36(34)41(37)40/h1-28H
InChIKeyAFGMXWULVULYFV-UHFFFAOYSA-N
MW588.78 g/mol
LogP13.03
Rot. Bonds4

About 1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene

1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene (PubChem CID 156553113) has the molecular formula C44H28S and a molecular weight of 588.78 g/mol. Its IUPAC name is 1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene.

Molecular Properties

Compound Name1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene
PubChem CID156553113
Molecular FormulaC44H28S
Molecular Weight588.78 g/mol
Exact Mass588.19
IUPAC Name1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene
SMILESc1ccc(-c2cccc(-c3ccccc3)c2-c2sc(-c3cccc4c5ccccc5c5ccccc5c34)c3ccccc23)cc1
InChIInChI=1S/C44H28S/c1-3-15-29(16-4-1)31-25-13-26-32(30-17-5-2-6-18-30)42(31)44-39-24-12-11-23-38(39)43(45-44)40-28-14-27-37-35-20-8-7-19-33(35)34-21-9-10-22-36(34)41(37)40/h1-28H
InChIKeyAFGMXWULVULYFV-UHFFFAOYSA-N
XLogP13.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 513.03
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-(4-phenylphenyl)-3-triphenylen-1-yl-2-benzothiophene
CID 156553324
1-(5-phenylnaphthalen-1-yl)-3-(2-phenylphenyl)-2-benzothiophene
CID 156552708
1-(2-phenyl-6-triphenylen-1-ylphenyl)dibenzothiophene
CID 166134859
1-(2-phenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene
CID 156553110
9-(2,6-diphenylphenyl)-10-[10-(2,6-diphenylphenyl)anthracen-9-yl]anthracene
CID 140754619
1-[2-[3-(2-phenylphenyl)-2-benzothiophen-1-yl]phenyl]dibenzofuran
CID 156553127
2,5-dinaphthalen-1-yl-3,4-diphenylthiophene
CID 23626359
1-(2,4-diphenylthiophen-3-yl)-3-phenyl-2-benzothiophene
CID 156552741
1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene
CID 156553641
8-(2,6-diphenylphenyl)-13-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7,9,11(26),12,14,16,18(25),19,21,23-tridecaene
CID 123422709
1-(2-phenylanthracen-1-yl)triphenylene
CID 166545008
9-[3-phenyl-2-[3-(3-phenylphenyl)-2-benzothiophen-1-yl]phenyl]carbazole
CID 156552774

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene?
The IUPAC name of 1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene (CID 156553113) is 1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene.
What is the SMILES notation for 1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene?
The canonical SMILES for 1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene is c1ccc(-c2cccc(-c3ccccc3)c2-c2sc(-c3cccc4c5ccccc5c5ccccc5c34)c3ccccc23)cc1.
What is the InChIKey of 1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene?
The InChIKey is AFGMXWULVULYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28S/c1-3-15-29(16-4-1)31-25-13-26-32(30-17-5-2-6-18-30)42(31)44-39-24-12-11-23-38(39)43(45-44)40-28-14-27-37-35-20-8-7-19-33(35)34-21-9-10-22-36(34)41(37)40/h1-28H.
What are the key properties of 1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene?
1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene has a molecular weight of 588.78 g/mol, XLogP of 13.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene is sourced from PubChem (CID 156553113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).