4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole

C67H90F2N4OS6 — CID 134195842

IUPAC4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCOc1c(C)c(-c2ccc(C)s2)c2nsnc2c1-c1ccc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CC)CCCCCCCC)c(C)s4)c4nsnc34)cc2CC(CC)CCCCCCCC)s1
InChIInChI=1S/C67H90F2N4OS6/c1-9-14-17-20-23-24-25-26-29-32-39-74-66-45(7)56(51-36-35-44(6)75-51)62-65(73-79-70-62)59(66)52-37-38-53(77-52)67-50(41-48(13-5)34-31-28-22-19-16-11-3)43-55(78-67)58-61(69)60(68)57(63-64(58)72-80-71-63)54-42-49(46(8)76-54)40-47(12-4)33-30-27-21-18-15-10-2/h35-38,42-43,47-48H,9-34,39-41H2,1-8H3
InChIKeyXHUJAUBELRAPTE-UHFFFAOYSA-N
MW1197.88 g/mol
LogP24.42
Rot. Bonds37

About 4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole

4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 134195842) has the molecular formula C67H90F2N4OS6 and a molecular weight of 1197.88 g/mol. Its IUPAC name is 4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID134195842
Molecular FormulaC67H90F2N4OS6
Molecular Weight1197.88 g/mol
Exact Mass1196.54
IUPAC Name4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCOc1c(C)c(-c2ccc(C)s2)c2nsnc2c1-c1ccc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CC)CCCCCCCC)c(C)s4)c4nsnc34)cc2CC(CC)CCCCCCCC)s1
InChIInChI=1S/C67H90F2N4OS6/c1-9-14-17-20-23-24-25-26-29-32-39-74-66-45(7)56(51-36-35-44(6)75-51)62-65(73-79-70-62)59(66)52-37-38-53(77-52)67-50(41-48(13-5)34-31-28-22-19-16-11-3)43-55(78-67)58-61(69)60(68)57(63-64(58)72-80-71-63)54-42-49(46(8)76-54)40-47(12-4)33-30-27-21-18-15-10-2/h35-38,42-43,47-48H,9-34,39-41H2,1-8H3
InChIKeyXHUJAUBELRAPTE-UHFFFAOYSA-N
XLogP24.42
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.88
LogP ≤ 524.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 134195842) is 4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CCCCCCCCCCCCOc1c(C)c(-c2ccc(C)s2)c2nsnc2c1-c1ccc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CC)CCCCCCCC)c(C)s4)c4nsnc34)cc2CC(CC)CCCCCCCC)s1.
What is the InChIKey of 4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The InChIKey is XHUJAUBELRAPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H90F2N4OS6/c1-9-14-17-20-23-24-25-26-29-32-39-74-66-45(7)56(51-36-35-44(6)75-51)62-65(73-79-70-62)59(66)52-37-38-53(77-52)67-50(41-48(13-5)34-31-28-22-19-16-11-3)43-55(78-67)58-61(69)60(68)57(63-64(58)72-80-71-63)54-42-49(46(8)76-54)40-47(12-4)33-30-27-21-18-15-10-2/h35-38,42-43,47-48H,9-34,39-41H2,1-8H3.
What are the key properties of 4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 1197.88 g/mol, XLogP of 24.42, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethyldecyl)thiophen-2-yl]-7-[4-(2-ethyldecyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 134195842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).