4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole

C34H52N4S3 — CID 129039916

IUPAC4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1csc(-c2c3nnsc3cc3nnsc23)c1
InChIInChI=1S/C34H52N4S3/c1-3-5-7-9-11-13-14-16-18-20-22-27(21-19-17-15-12-10-8-6-4-2)23-28-24-30(39-26-28)32-33-31(40-38-36-33)25-29-34(32)41-37-35-29/h24-27H,3-23H2,1-2H3
InChIKeyCGJGZORLINFSHG-UHFFFAOYSA-N
MW613.02 g/mol
LogP12.43
Rot. Bonds23

About 4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole

4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole (PubChem CID 129039916) has the molecular formula C34H52N4S3 and a molecular weight of 613.02 g/mol. Its IUPAC name is 4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole.

Molecular Properties

Compound Name4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole
PubChem CID129039916
Molecular FormulaC34H52N4S3
Molecular Weight613.02 g/mol
Exact Mass612.34
IUPAC Name4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1csc(-c2c3nnsc3cc3nnsc23)c1
InChIInChI=1S/C34H52N4S3/c1-3-5-7-9-11-13-14-16-18-20-22-27(21-19-17-15-12-10-8-6-4-2)23-28-24-30(39-26-28)32-33-31(40-38-36-33)25-29-34(32)41-37-35-29/h24-27H,3-23H2,1-2H3
InChIKeyCGJGZORLINFSHG-UHFFFAOYSA-N
XLogP12.43
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.02
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole
CID 130318359
5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 140839382
2-bromo-4-(2-decyltetradecyl)thiophene
CID 129019382
5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione
CID 132511034
2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione
CID 164761326
CID 160565050
CID 160565050
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 132933539
4,8-bis[5-(2-butyloctyl)-1-benzothiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 132557809
3-(2-hexyldecyl)thiophene
CID 67456553
4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
CID 89485428
1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene
CID 173180979

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole?
The IUPAC name of 4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole (CID 129039916) is 4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole.
What is the SMILES notation for 4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole?
The canonical SMILES for 4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole is CCCCCCCCCCCCC(CCCCCCCCCC)Cc1csc(-c2c3nnsc3cc3nnsc23)c1.
What is the InChIKey of 4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole?
The InChIKey is CGJGZORLINFSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N4S3/c1-3-5-7-9-11-13-14-16-18-20-22-27(21-19-17-15-12-10-8-6-4-2)23-28-24-30(39-26-28)32-33-31(40-38-36-33)25-29-34(32)41-37-35-29/h24-27H,3-23H2,1-2H3.
What are the key properties of 4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole?
4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole has a molecular weight of 613.02 g/mol, XLogP of 12.43, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole is sourced from PubChem (CID 129039916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).