1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene

C42H34S — CID 156553641

IUPAC1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene
SMILESCC(C)(C)c1cc(-c2ccccc2)c(-c2sc(-c3cccc(-c4ccccc4)c3)c3ccccc23)c(-c2ccccc2)c1
InChIInChI=1S/C42H34S/c1-42(2,3)34-27-37(30-18-9-5-10-19-30)39(38(28-34)31-20-11-6-12-21-31)41-36-25-14-13-24-35(36)40(43-41)33-23-15-22-32(26-33)29-16-7-4-8-17-29/h4-28H,1-3H3
InChIKeyCGXRUKDRTQFXLP-UHFFFAOYSA-N
MW570.80 g/mol
LogP12.53
Rot. Bonds5

About 1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene

1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene (PubChem CID 156553641) has the molecular formula C42H34S and a molecular weight of 570.80 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene
PubChem CID156553641
Molecular FormulaC42H34S
Molecular Weight570.80 g/mol
Exact Mass570.24
IUPAC Name1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene
SMILESCC(C)(C)c1cc(-c2ccccc2)c(-c2sc(-c3cccc(-c4ccccc4)c3)c3ccccc23)c(-c2ccccc2)c1
InChIInChI=1S/C42H34S/c1-42(2,3)34-27-37(30-18-9-5-10-19-30)39(38(28-34)31-20-11-6-12-21-31)41-36-25-14-13-24-35(36)40(43-41)33-23-15-22-32(26-33)29-16-7-4-8-17-29/h4-28H,1-3H3
InChIKeyCGXRUKDRTQFXLP-UHFFFAOYSA-N
XLogP12.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-phenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene
CID 156553110
2-[3-(3-tert-butylphenyl)phenyl]-1,3,5-triphenylbenzene
CID 140865935
2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene
CID 139312523
9-[3-phenyl-2-[3-(3-phenylphenyl)-2-benzothiophen-1-yl]phenyl]carbazole
CID 156552774
1-[3-(3-tert-butyl-5-phenylphenyl)phenyl]dibenzothiophene
CID 170133675
1-(2,6-diphenylphenyl)-3-triphenylen-1-yl-2-benzothiophene
CID 156553113
2-tert-butyl-9,10-bis(3-phenylphenyl)anthracene
CID 58672219
4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline
CID 171730460
2,8-ditert-butyl-4,6-bis[2-[2-(3,5-diphenylphenyl)phenyl]phenyl]dibenzothiophene
CID 139312627
1-(2,4-diphenylthiophen-3-yl)-3-phenyl-2-benzothiophene
CID 156552741
5-tert-butyl-1-N,3-N-bis[4-(3,5-diphenylphenyl)-3,5-diphenylphenyl]-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 171445880
1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzofuran;1-(5-tert-butyl-2-phenylphenyl)-3-(3-phenylphenyl)-2-benzofuran;1-(3-phenylphenyl)-3-triphenylen-1-yl-2-benzofuran;1-(3-phenylphenyl)-3-(2,4,6-triphenylphenyl)-2-benzofuran
CID 158996284

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene?
The IUPAC name of 1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene (CID 156553641) is 1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene.
What is the SMILES notation for 1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene?
The canonical SMILES for 1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene is CC(C)(C)c1cc(-c2ccccc2)c(-c2sc(-c3cccc(-c4ccccc4)c3)c3ccccc23)c(-c2ccccc2)c1.
What is the InChIKey of 1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene?
The InChIKey is CGXRUKDRTQFXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34S/c1-42(2,3)34-27-37(30-18-9-5-10-19-30)39(38(28-34)31-20-11-6-12-21-31)41-36-25-14-13-24-35(36)40(43-41)33-23-15-22-32(26-33)29-16-7-4-8-17-29/h4-28H,1-3H3.
What are the key properties of 1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene?
1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene has a molecular weight of 570.80 g/mol, XLogP of 12.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2,6-diphenylphenyl)-3-(3-phenylphenyl)-2-benzothiophene is sourced from PubChem (CID 156553641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).