4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine

C36H28N6S6 — CID 153375908

IUPAC4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCC(C)Cc1ccc(-c2ccc(-c3ncc(C#Cc4cnc(-c5ccc(-c6ccc(CC(C)C)s6)s5)c5nsnc45)c4nsnc34)s2)s1
InChIInChI=1S/C36H28N6S6/c1-19(2)15-23-7-9-25(43-23)27-11-13-29(45-27)33-35-31(39-47-41-35)21(17-37-33)5-6-22-18-38-34(36-32(22)40-48-42-36)30-14-12-28(46-30)26-10-8-24(44-26)16-20(3)4/h7-14,17-20H,15-16H2,1-4H3
InChIKeyLQTGDMOGRQGBNB-UHFFFAOYSA-N
MW737.06 g/mol
LogP11.20
Rot. Bonds8

About 4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine

4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine (PubChem CID 153375908) has the molecular formula C36H28N6S6 and a molecular weight of 737.06 g/mol. Its IUPAC name is 4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine.

Molecular Properties

Compound Name4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine
PubChem CID153375908
Molecular FormulaC36H28N6S6
Molecular Weight737.06 g/mol
Exact Mass736.07
IUPAC Name4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine
SMILESCC(C)Cc1ccc(-c2ccc(-c3ncc(C#Cc4cnc(-c5ccc(-c6ccc(CC(C)C)s6)s5)c5nsnc45)c4nsnc34)s2)s1
InChIInChI=1S/C36H28N6S6/c1-19(2)15-23-7-9-25(43-23)27-11-13-29(45-27)33-35-31(39-47-41-35)21(17-37-33)5-6-22-18-38-34(36-32(22)40-48-42-36)30-14-12-28(46-30)26-10-8-24(44-26)16-20(3)4/h7-14,17-20H,15-16H2,1-4H3
InChIKeyLQTGDMOGRQGBNB-UHFFFAOYSA-N
XLogP11.20
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.06
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine with MolForge

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Related Compounds

7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67811805
7-bromo-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67817048
2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene
CID 59470907
2-(4-chlorophenyl)-5-(2-methylpropyl)thiophene
CID 169286654
2-(2-methylpropyl)-5-prop-1-ynylthiophene
CID 155068654
4,7-bis[4,5-di(propan-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 153461261
ethane;3-(2-methylpropyl)pyridine;2-[5-(2-methylpropyl)thiophen-2-yl]pyridine
CID 143675924
4-(2-methylpropyl)-2,1,3-benzothiadiazole
CID 23566522
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
tri(propan-2-yl)-[2-[4-[2-tri(propan-2-yl)silylethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]silane
CID 102165434
2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane
CID 102290161
4-[5-(2-methylpropyl)thiophen-2-yl]-1,3-dihydroimidazole-2-thione
CID 25143097

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The IUPAC name of 4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine (CID 153375908) is 4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine.
What is the SMILES notation for 4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The canonical SMILES for 4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine is CC(C)Cc1ccc(-c2ccc(-c3ncc(C#Cc4cnc(-c5ccc(-c6ccc(CC(C)C)s6)s5)c5nsnc45)c4nsnc34)s2)s1.
What is the InChIKey of 4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
The InChIKey is LQTGDMOGRQGBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N6S6/c1-19(2)15-23-7-9-25(43-23)27-11-13-29(45-27)33-35-31(39-47-41-35)21(17-37-33)5-6-22-18-38-34(36-32(22)40-48-42-36)30-14-12-28(46-30)26-10-8-24(44-26)16-20(3)4/h7-14,17-20H,15-16H2,1-4H3.
What are the key properties of 4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine?
4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine has a molecular weight of 737.06 g/mol, XLogP of 11.20, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-7-[2-[4-[5-[5-(2-methylpropyl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]ethynyl]-[1,2,5]thiadiazolo[3,4-c]pyridine is sourced from PubChem (CID 153375908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).