(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile

C60H68N6O2S2 — CID 136669220

IUPAC(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile
SMILESCCCCCCCCOc1ccc(-c2[nH]/c(=C(/C#N)c3nc4ccc(C(C)(C)C)cc4s3)c3c(-c4ccc(OCCCCCCCC)cc4)[nH]/c(=C(/C#N)c4nc5ccc(C(C)(C)C)cc5s4)c23)cc1
InChIInChI=1S/C60H68N6O2S2/c1-9-11-13-15-17-19-33-67-43-27-21-39(22-28-43)53-51-52(56(65-53)46(38-62)58-64-48-32-26-42(60(6,7)8)36-50(48)70-58)54(40-23-29-44(30-24-40)68-34-20-18-16-14-12-10-2)66-55(51)45(37-61)57-63-47-31-25-41(59(3,4)5)35-49(47)69-57/h21-32,35-36,65-66H,9-20,33-34H2,1-8H3/b55-45-,56-46-
InChIKeyLXCBAORYFAOIBS-WEKROIFJSA-N
MW969.38 g/mol
LogP15.57
Rot. Bonds20

About (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile

(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile (PubChem CID 136669220) has the molecular formula C60H68N6O2S2 and a molecular weight of 969.38 g/mol. Its IUPAC name is (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile
PubChem CID136669220
Molecular FormulaC60H68N6O2S2
Molecular Weight969.38 g/mol
Exact Mass968.48
IUPAC Name(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile
SMILESCCCCCCCCOc1ccc(-c2[nH]/c(=C(/C#N)c3nc4ccc(C(C)(C)C)cc4s3)c3c(-c4ccc(OCCCCCCCC)cc4)[nH]/c(=C(/C#N)c4nc5ccc(C(C)(C)C)cc5s4)c23)cc1
InChIInChI=1S/C60H68N6O2S2/c1-9-11-13-15-17-19-33-67-43-27-21-39(22-28-43)53-51-52(56(65-53)46(38-62)58-64-48-32-26-42(60(6,7)8)36-50(48)70-58)54(40-23-29-44(30-24-40)68-34-20-18-16-14-12-10-2)66-55(51)45(37-61)57-63-47-31-25-41(59(3,4)5)35-49(47)69-57/h21-32,35-36,65-66H,9-20,33-34H2,1-8H3/b55-45-,56-46-
InChIKeyLXCBAORYFAOIBS-WEKROIFJSA-N
XLogP15.57
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.38
LogP ≤ 515.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile with MolForge

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Related Compounds

(2E)-2-(6-tert-butylquinolin-2-yl)-2-[(3E)-3-[(6-tert-butylquinolin-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile
CID 101470895
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene
CID 102408073
5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene
CID 132820951
2-[4-(4-dodecoxyphenyl)phenyl]-6-methyl-1H-benzimidazole
CID 102447965
5-(6-decoxynaphthalen-2-yl)-2-hexyl-1,3-thiazole
CID 23354778
(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane
CID 145027697
3-tert-butylphenol;4-tetradecoxyphenol
CID 70365154
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile (CID 136669220) is (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile is CCCCCCCCOc1ccc(-c2[nH]/c(=C(/C#N)c3nc4ccc(C(C)(C)C)cc4s3)c3c(-c4ccc(OCCCCCCCC)cc4)[nH]/c(=C(/C#N)c4nc5ccc(C(C)(C)C)cc5s4)c23)cc1.
What is the InChIKey of (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile?
The InChIKey is LXCBAORYFAOIBS-WEKROIFJSA-N. The full InChI is InChI=1S/C60H68N6O2S2/c1-9-11-13-15-17-19-33-67-43-27-21-39(22-28-43)53-51-52(56(65-53)46(38-62)58-64-48-32-26-42(60(6,7)8)36-50(48)70-58)54(40-23-29-44(30-24-40)68-34-20-18-16-14-12-10-2)66-55(51)45(37-61)57-63-47-31-25-41(59(3,4)5)35-49(47)69-57/h21-32,35-36,65-66H,9-20,33-34H2,1-8H3/b55-45-,56-46-.
What are the key properties of (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile?
(2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile has a molecular weight of 969.38 g/mol, XLogP of 15.57, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-[(3Z)-3-[(6-tert-butyl-1,3-benzothiazol-2-yl)-cyanomethylidene]-1,4-bis(4-octoxyphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile is sourced from PubChem (CID 136669220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).