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

C38H42F2N2S5 — CID 146174408

IUPAC5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCC(C)Cc1csc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(C)C)c(-c5cc(CC(C)C)cs5)s4)c4nsnc34)cc2CC(C)C)c1
InChIInChI=1S/C38H42F2N2S5/c1-19(2)9-23-13-29(43-17-23)37-25(11-21(5)6)15-27(45-37)31-33(39)34(40)32(36-35(31)41-47-42-36)28-16-26(12-22(7)8)38(46-28)30-14-24(18-44-30)10-20(3)4/h13-22H,9-12H2,1-8H3
InChIKeyQQEGXXNYRJHOCP-UHFFFAOYSA-N
MW725.10 g/mol
LogP13.68
Rot. Bonds12

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

5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 146174408) has the molecular formula C38H42F2N2S5 and a molecular weight of 725.10 g/mol. Its IUPAC name is 5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID146174408
Molecular FormulaC38H42F2N2S5
Molecular Weight725.10 g/mol
Exact Mass724.19
IUPAC Name5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCC(C)Cc1csc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(C)C)c(-c5cc(CC(C)C)cs5)s4)c4nsnc34)cc2CC(C)C)c1
InChIInChI=1S/C38H42F2N2S5/c1-19(2)9-23-13-29(43-17-23)37-25(11-21(5)6)15-27(45-37)31-33(39)34(40)32(36-35(31)41-47-42-36)28-16-26(12-22(7)8)38(46-28)30-14-24(18-44-30)10-20(3)4/h13-22H,9-12H2,1-8H3
InChIKeyQQEGXXNYRJHOCP-UHFFFAOYSA-N
XLogP13.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.10
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 146174408) is 5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CC(C)Cc1csc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(C)C)c(-c5cc(CC(C)C)cs5)s4)c4nsnc34)cc2CC(C)C)c1.
What is the InChIKey of 5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is QQEGXXNYRJHOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N2S5/c1-19(2)9-23-13-29(43-17-23)37-25(11-21(5)6)15-27(45-37)31-33(39)34(40)32(36-35(31)41-47-42-36)28-16-26(12-22(7)8)38(46-28)30-14-24(18-44-30)10-20(3)4/h13-22H,9-12H2,1-8H3.
What are the key properties of 5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 725.10 g/mol, XLogP of 13.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4,7-bis[4-(2-methylpropyl)-5-[4-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 146174408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).