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

C44H40N4S7 — CID 102170175

IUPAC4-[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
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(CCCCCC)s7)s6)c6nsnc56)s4)c4nsnc34)s2)s1
InChIInChI=1S/C44H40N4S7/c1-3-5-7-9-11-27-13-19-37(49-27)39-25-23-35(52-39)31-17-15-29(41-43(31)47-54-45-41)33-21-22-34(51-33)30-16-18-32(44-42(30)46-55-48-44)36-24-26-40(53-36)38-20-14-28(50-38)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3
InChIKeyXAEZIAOYLQICOU-UHFFFAOYSA-N
MW849.30 g/mol
LogP16.25
Rot. Bonds16

About 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

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 (PubChem CID 102170175) has the molecular formula C44H40N4S7 and a molecular weight of 849.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID102170175
Molecular FormulaC44H40N4S7
Molecular Weight849.30 g/mol
Exact Mass848.13
IUPAC Name4-[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
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(CCCCCC)s7)s6)c6nsnc56)s4)c4nsnc34)s2)s1
InChIInChI=1S/C44H40N4S7/c1-3-5-7-9-11-27-13-19-37(49-27)39-25-23-35(52-39)31-17-15-29(41-43(31)47-54-45-41)33-21-22-34(51-33)30-16-18-32(44-42(30)46-55-48-44)36-24-26-40(53-36)38-20-14-28(50-38)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3
InChIKeyXAEZIAOYLQICOU-UHFFFAOYSA-N
XLogP16.25
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.30
LogP ≤ 516.25
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-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 with MolForge

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Related Compounds

2-[4-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]ethynyl-trimethylsilane
CID 102290161
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
4-bromo-5-fluoro-7-[5-(5-pentylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155791377
4,11-bis[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
CID 102360094
5-butyl-2-[7-[5-[7-(5-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thieno[2,3-c]pyrrole-4,6-dione
CID 90175800
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
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
7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67811805
7-[5-[5-(5-butylthiophen-2-yl)-1-methylpyrrol-2-yl]thiophen-2-yl]-4-[5-[1-methyl-5-(5-phenylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 163721558
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
2-[2,3-diethynyl-4-(5-tetradecylthiophen-2-yl)phenyl]-5-tetradecylthiophene
CID 90074433

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(CCCCCC)s7)s6)c6nsnc56)s4)c4nsnc34)s2)s1.
What is the InChIKey of 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?
The InChIKey is XAEZIAOYLQICOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N4S7/c1-3-5-7-9-11-27-13-19-37(49-27)39-25-23-35(52-39)31-17-15-29(41-43(31)47-54-45-41)33-21-22-34(51-33)30-16-18-32(44-42(30)46-55-48-44)36-24-26-40(53-36)38-20-14-28(50-38)12-10-8-6-4-2/h13-26H,3-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 849.30 g/mol, XLogP of 16.25, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102170175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).