2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole

C84H114N6S9 — CID 132538998

IUPAC2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole
SMILESCCCCCCCCCCc1cc(-c2nnc(-c3cc(-c4nnc(-c5cc(CCCCCCCCCC)c(-c6ccc(CCCCCC)s6)s5)s4)cc(-c4nnc(-c5cc(CCCCCCCCCC)c(-c6ccc(CCCCCC)s6)s5)s4)c3)s2)sc1-c1ccc(CCCCCC)s1
InChIInChI=1S/C84H114N6S9/c1-7-13-19-25-28-31-34-37-43-61-58-73(94-76(61)70-52-49-67(91-70)46-40-22-16-10-4)82-88-85-79(97-82)64-55-65(80-86-89-83(98-80)74-59-62(44-38-35-32-29-26-20-14-8-2)77(95-74)71-53-50-68(92-71)47-41-23-17-11-5)57-66(56-64)81-87-90-84(99-81)75-60-63(45-39-36-33-30-27-21-15-9-3)78(96-75)72-54-51-69(93-72)48-42-24-18-12-6/h49-60H,7-48H2,1-6H3
InChIKeyKWXHUZBFMDHNNU-UHFFFAOYSA-N
MW1496.48 g/mol
LogP31.03
Rot. Bonds51

About 2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole

2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole (PubChem CID 132538998) has the molecular formula C84H114N6S9 and a molecular weight of 1496.48 g/mol. Its IUPAC name is 2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole
PubChem CID132538998
Molecular FormulaC84H114N6S9
Molecular Weight1496.48 g/mol
Exact Mass1494.66
IUPAC Name2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole
SMILESCCCCCCCCCCc1cc(-c2nnc(-c3cc(-c4nnc(-c5cc(CCCCCCCCCC)c(-c6ccc(CCCCCC)s6)s5)s4)cc(-c4nnc(-c5cc(CCCCCCCCCC)c(-c6ccc(CCCCCC)s6)s5)s4)c3)s2)sc1-c1ccc(CCCCCC)s1
InChIInChI=1S/C84H114N6S9/c1-7-13-19-25-28-31-34-37-43-61-58-73(94-76(61)70-52-49-67(91-70)46-40-22-16-10-4)82-88-85-79(97-82)64-55-65(80-86-89-83(98-80)74-59-62(44-38-35-32-29-26-20-14-8-2)77(95-74)71-53-50-68(92-71)47-41-23-17-11-5)57-66(56-64)81-87-90-84(99-81)75-60-63(45-39-36-33-30-27-21-15-9-3)78(96-75)72-54-51-69(93-72)48-42-24-18-12-6/h49-60H,7-48H2,1-6H3
InChIKeyKWXHUZBFMDHNNU-UHFFFAOYSA-N
XLogP31.03
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001496.48
LogP ≤ 531.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole with MolForge

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Related Compounds

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CID 640124
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CID 86058411
2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
2-[5-[5-[5-[5-[5-(2-ethoxyethyl)thiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexyl-5-(4-methylphenyl)thiophene
CID 59288539
(2S)-N-[2-[5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethyl]-2-isocyanopropanamide
CID 102111969
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
3-hexyl-2-[5-[5-[3-hexyl-5-[4-hexyl-5-[5-[5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 101128225
5-[5-[3,5-bis[5-[4,5-bis(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(5-hexylthiophen-2-yl)thiophene
CID 101383474
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
3,12,25,34-tetraoctyl-45,46,47,48,49,50,51,52,53,54-decathiaundecacyclo[40.2.1.12,5.16,9.110,13.114,17.120,23.124,27.128,31.132,35.136,39]tetrapentaconta-1(44),2,4,6,8,10,12,14,16,20,22,24,26,28,30,32,34,36,38,42-icosaene
CID 101094736
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
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole (CID 132538998) is 2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole is CCCCCCCCCCc1cc(-c2nnc(-c3cc(-c4nnc(-c5cc(CCCCCCCCCC)c(-c6ccc(CCCCCC)s6)s5)s4)cc(-c4nnc(-c5cc(CCCCCCCCCC)c(-c6ccc(CCCCCC)s6)s5)s4)c3)s2)sc1-c1ccc(CCCCCC)s1.
What is the InChIKey of 2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole?
The InChIKey is KWXHUZBFMDHNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H114N6S9/c1-7-13-19-25-28-31-34-37-43-61-58-73(94-76(61)70-52-49-67(91-70)46-40-22-16-10-4)82-88-85-79(97-82)64-55-65(80-86-89-83(98-80)74-59-62(44-38-35-32-29-26-20-14-8-2)77(95-74)71-53-50-68(92-71)47-41-23-17-11-5)57-66(56-64)81-87-90-84(99-81)75-60-63(45-39-36-33-30-27-21-15-9-3)78(96-75)72-54-51-69(93-72)48-42-24-18-12-6/h49-60H,7-48H2,1-6H3.
What are the key properties of 2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole?
2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole has a molecular weight of 1496.48 g/mol, XLogP of 31.03, 51 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 132538998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).