5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile

C58H64N2S10 — CID 101273771

IUPAC5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile
SMILESCCCCCCc1cc(C#N)sc1-c1ccc(-c2ccc(-c3sc(SSc4cc(CCCCCC)c(-c5ccc(-c6ccc(-c7sc(C#N)cc7CCCCCC)s6)s5)s4)cc3CCCCCC)s2)s1
InChIInChI=1S/C58H64N2S10/c1-5-9-13-17-21-39-33-43(37-59)61-55(39)49-29-25-45(63-49)47-27-31-51(65-47)57-41(23-19-15-11-7-3)35-53(67-57)69-70-54-36-42(24-20-16-12-8-4)58(68-54)52-32-28-48(66-52)46-26-30-50(64-46)56-40(22-18-14-10-6-2)34-44(38-60)62-56/h25-36H,5-24H2,1-4H3
InChIKeyPZINFQKKURTPDI-UHFFFAOYSA-N
MW1109.83 g/mol
LogP23.21
Rot. Bonds29

About 5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile

5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile (PubChem CID 101273771) has the molecular formula C58H64N2S10 and a molecular weight of 1109.83 g/mol. Its IUPAC name is 5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile
PubChem CID101273771
Molecular FormulaC58H64N2S10
Molecular Weight1109.83 g/mol
Exact Mass1108.23
IUPAC Name5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile
SMILESCCCCCCc1cc(C#N)sc1-c1ccc(-c2ccc(-c3sc(SSc4cc(CCCCCC)c(-c5ccc(-c6ccc(-c7sc(C#N)cc7CCCCCC)s6)s5)s4)cc3CCCCCC)s2)s1
InChIInChI=1S/C58H64N2S10/c1-5-9-13-17-21-39-33-43(37-59)61-55(39)49-29-25-45(63-49)47-27-31-51(65-47)57-41(23-19-15-11-7-3)35-53(67-57)69-70-54-36-42(24-20-16-12-8-4)58(68-54)52-32-28-48(66-52)46-26-30-50(64-46)56-40(22-18-14-10-6-2)34-44(38-60)62-56/h25-36H,5-24H2,1-4H3
InChIKeyPZINFQKKURTPDI-UHFFFAOYSA-N
XLogP23.21
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.83
LogP ≤ 523.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile with MolForge

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Related Compounds

4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 58098266
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
3-hexyl-5-[2-[4-[2-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]ethynyl]-2-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288557
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
S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate
CID 101025709
[4-hexyl-5-[5-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 170898127
5-[5-[5-[2-[5-[5-(5-isocyano-3-octylthiophen-2-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophene-2-carbonitrile
CID 140874359
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
5-ethynyl-2-[5-[3-[5-(5-ethynyl-3-octylthiophen-2-yl)thiophen-2-yl]propyl]thiophen-2-yl]-3-octylthiophene
CID 86058411
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
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile?
The IUPAC name of 5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile (CID 101273771) is 5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile.
What is the SMILES notation for 5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile?
The canonical SMILES for 5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile is CCCCCCc1cc(C#N)sc1-c1ccc(-c2ccc(-c3sc(SSc4cc(CCCCCC)c(-c5ccc(-c6ccc(-c7sc(C#N)cc7CCCCCC)s6)s5)s4)cc3CCCCCC)s2)s1.
What is the InChIKey of 5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile?
The InChIKey is PZINFQKKURTPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64N2S10/c1-5-9-13-17-21-39-33-43(37-59)61-55(39)49-29-25-45(63-49)47-27-31-51(65-47)57-41(23-19-15-11-7-3)35-53(67-57)69-70-54-36-42(24-20-16-12-8-4)58(68-54)52-32-28-48(66-52)46-26-30-50(64-46)56-40(22-18-14-10-6-2)34-44(38-60)62-56/h25-36H,5-24H2,1-4H3.
What are the key properties of 5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile?
5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile has a molecular weight of 1109.83 g/mol, XLogP of 23.21, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[5-[[5-[5-[5-(5-cyano-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]disulfanyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbonitrile is sourced from PubChem (CID 101273771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).