4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole

C42H32N2O2S3 — CID 118978735

IUPAC4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole
SMILESCc1ccc(C)c(-c2ccc(-c3c(Oc4ccccc4)c(Oc4ccccc4)c(-c4ccc(-c5cc(C)ccc5C)s4)c4nsnc34)s2)c1
InChIInChI=1S/C42H32N2O2S3/c1-25-15-17-27(3)31(23-25)33-19-21-35(47-33)37-39-40(44-49-43-39)38(36-22-20-34(48-36)32-24-26(2)16-18-28(32)4)42(46-30-13-9-6-10-14-30)41(37)45-29-11-7-5-8-12-29/h5-24H,1-4H3
InChIKeyWMMSVZMBDHKDGT-UHFFFAOYSA-N
MW692.93 g/mol
LogP13.30
Rot. Bonds8

About 4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole

4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole (PubChem CID 118978735) has the molecular formula C42H32N2O2S3 and a molecular weight of 692.93 g/mol. Its IUPAC name is 4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole
PubChem CID118978735
Molecular FormulaC42H32N2O2S3
Molecular Weight692.93 g/mol
Exact Mass692.16
IUPAC Name4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole
SMILESCc1ccc(C)c(-c2ccc(-c3c(Oc4ccccc4)c(Oc4ccccc4)c(-c4ccc(-c5cc(C)ccc5C)s4)c4nsnc34)s2)c1
InChIInChI=1S/C42H32N2O2S3/c1-25-15-17-27(3)31(23-25)33-19-21-35(47-33)37-39-40(44-49-43-39)38(36-22-20-34(48-36)32-24-26(2)16-18-28(32)4)42(46-30-13-9-6-10-14-30)41(37)45-29-11-7-5-8-12-29/h5-24H,1-4H3
InChIKeyWMMSVZMBDHKDGT-UHFFFAOYSA-N
XLogP13.30
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.93
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4,7-bis[5-(2,6-dimethylphenyl)thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoic acid
CID 175354601
2-(2-methylprop-2-enoyloxy)ethyl 4-[[7-[5-(2,5-dimethylphenyl)thiophen-2-yl]-4-[5-[(3E,5E)-3-methylhepta-1,3,5-trien-4-yl]thiophen-2-yl]-6-phenoxy-2,1,3-benzothiadiazol-5-yl]oxy]benzoate
CID 129145050
4,7-bis[5-(2-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 58610797
7-methyl-4-[5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 129180998
4-[5-[9-[bis(4-octoxyphenyl)methylidene]-7-phenylfluoren-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 122394214
1,2,4-trimethyl-3-(3-methylphenoxy)benzene
CID 19792389
4-methyl-2-[2-(5-methyl-2-phenoxyphenyl)phenyl]-1-phenoxybenzene
CID 87662305
[5-(2,5-dimethylphenyl)thiophen-2-yl]methanol
CID 82079376
4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole
CID 148532013
6-methyl-2-phenoxy-1,3-benzothiazole
CID 44549864
methyl 4-[[4-[5-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]thiophen-2-yl]-7-[5-(2,6-dimethylphenyl)thiophen-2-yl]-5-(4-methoxycarbonylphenoxy)-2,1,3-benzothiadiazol-6-yl]oxy]benzoate
CID 129145219
1,4-dimethyl-2-[2-methyl-5-(4-methylphenoxy)phenyl]benzene
CID 134493004

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole (CID 118978735) is 4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole is Cc1ccc(C)c(-c2ccc(-c3c(Oc4ccccc4)c(Oc4ccccc4)c(-c4ccc(-c5cc(C)ccc5C)s4)c4nsnc34)s2)c1.
What is the InChIKey of 4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole?
The InChIKey is WMMSVZMBDHKDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2O2S3/c1-25-15-17-27(3)31(23-25)33-19-21-35(47-33)37-39-40(44-49-43-39)38(36-22-20-34(48-36)32-24-26(2)16-18-28(32)4)42(46-30-13-9-6-10-14-30)41(37)45-29-11-7-5-8-12-29/h5-24H,1-4H3.
What are the key properties of 4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole?
4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole has a molecular weight of 692.93 g/mol, XLogP of 13.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-(2,5-dimethylphenyl)thiophen-2-yl]-5,6-diphenoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 118978735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).