4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

C38H40N2S3 — CID 121246431

IUPAC4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc(-c2ccc(-c3ccc(-c4c(C(C)C)cccc4C(C)C)s3)c3nsnc23)s1
InChIInChI=1S/C38H40N2S3/c1-21(2)25-11-9-12-26(22(3)4)35(25)33-19-17-31(41-33)29-15-16-30(38-37(29)39-43-40-38)32-18-20-34(42-32)36-27(23(5)6)13-10-14-28(36)24(7)8/h9-24H,1-8H3
InChIKeyYTWWFNVADKHJAQ-UHFFFAOYSA-N
MW620.95 g/mol
LogP12.98
Rot. Bonds8

About 4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 121246431) has the molecular formula C38H40N2S3 and a molecular weight of 620.95 g/mol. Its IUPAC name is 4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID121246431
Molecular FormulaC38H40N2S3
Molecular Weight620.95 g/mol
Exact Mass620.24
IUPAC Name4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc(-c2ccc(-c3ccc(-c4c(C(C)C)cccc4C(C)C)s3)c3nsnc23)s1
InChIInChI=1S/C38H40N2S3/c1-21(2)25-11-9-12-26(22(3)4)35(25)33-19-17-31(41-33)29-15-16-30(38-37(29)39-43-40-38)32-18-20-34(42-32)36-27(23(5)6)13-10-14-28(36)24(7)8/h9-24H,1-8H3
InChIKeyYTWWFNVADKHJAQ-UHFFFAOYSA-N
XLogP12.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.95
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 121246431) is 4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is CC(C)c1cccc(C(C)C)c1-c1ccc(-c2ccc(-c3ccc(-c4c(C(C)C)cccc4C(C)C)s3)c3nsnc23)s1.
What is the InChIKey of 4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is YTWWFNVADKHJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2S3/c1-21(2)25-11-9-12-26(22(3)4)35(25)33-19-17-31(41-33)29-15-16-30(38-37(29)39-43-40-38)32-18-20-34(42-32)36-27(23(5)6)13-10-14-28(36)24(7)8/h9-24H,1-8H3.
What are the key properties of 4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 620.95 g/mol, XLogP of 12.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[2,6-di(propan-2-yl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 121246431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).