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

C66H78N4S8 — CID 140874359

IUPAC5-[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
SMILES[C-]#[N+]c1cc(CCCCCCCC)c(-c2ccc(-c3sc(-c4nc5cc6sc(-c7cc(CCCCCCCC)c(-c8ccc(-c9sc(C#N)cc9CCCCCCCC)s8)s7)nc6cc5s4)cc3CCCCCCCC)s2)s1
InChIInChI=1S/C66H78N4S8/c1-6-10-14-18-22-26-30-45-38-49(44-67)71-61(45)52-34-35-53(72-52)62-46(31-27-23-19-15-11-7-2)39-58(74-62)65-69-50-42-57-51(43-56(50)76-65)70-66(77-57)59-40-47(32-28-24-20-16-12-8-3)63(75-59)54-36-37-55(73-54)64-48(41-60(68-5)78-64)33-29-25-21-17-13-9-4/h34-43H,6-33H2,1-4H3
InChIKeyIQEJMBUFEGAGJS-UHFFFAOYSA-N
MW1183.91 g/mol
LogP25.31
Rot. Bonds34

About 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

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 (PubChem CID 140874359) has the molecular formula C66H78N4S8 and a molecular weight of 1183.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID140874359
Molecular FormulaC66H78N4S8
Molecular Weight1183.91 g/mol
Exact Mass1182.40
IUPAC Name5-[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
SMILES[C-]#[N+]c1cc(CCCCCCCC)c(-c2ccc(-c3sc(-c4nc5cc6sc(-c7cc(CCCCCCCC)c(-c8ccc(-c9sc(C#N)cc9CCCCCCCC)s8)s7)nc6cc5s4)cc3CCCCCCCC)s2)s1
InChIInChI=1S/C66H78N4S8/c1-6-10-14-18-22-26-30-45-38-49(44-67)71-61(45)52-34-35-53(72-52)62-46(31-27-23-19-15-11-7-2)39-58(74-62)65-69-50-42-57-51(43-56(50)76-65)70-66(77-57)59-40-47(32-28-24-20-16-12-8-3)63(75-59)54-36-37-55(73-54)64-48(41-60(68-5)78-64)33-29-25-21-17-13-9-4/h34-43H,6-33H2,1-4H3
InChIKeyIQEJMBUFEGAGJS-UHFFFAOYSA-N
XLogP25.31
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.91
LogP ≤ 525.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-butyl-5-[5-(3-butylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 58098266
2-[[5-[5-[5-[2-[5-[5-[5-[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 134530768
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
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-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
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
[4-hexyl-5-[5-(3-hexyl-5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 170898127
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
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
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene
CID 58159360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(CCCCCCCC)c(-c2ccc(-c3sc(-c4nc5cc6sc(-c7cc(CCCCCCCC)c(-c8ccc(-c9sc(C#N)cc9CCCCCCCC)s8)s7)nc6cc5s4)cc3CCCCCCCC)s2)s1.
What is the InChIKey of 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?
The InChIKey is IQEJMBUFEGAGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78N4S8/c1-6-10-14-18-22-26-30-45-38-49(44-67)71-61(45)52-34-35-53(72-52)62-46(31-27-23-19-15-11-7-2)39-58(74-62)65-69-50-42-57-51(43-56(50)76-65)70-66(77-57)59-40-47(32-28-24-20-16-12-8-3)63(75-59)54-36-37-55(73-54)64-48(41-60(68-5)78-64)33-29-25-21-17-13-9-4/h34-43H,6-33H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1183.91 g/mol, XLogP of 25.31, 34 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140874359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).