2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

C49H55N7O — CID 123264943

IUPAC2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCCCCCn1cc(C2=C(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C)CC(C(C)(C)C)CC2=CC=C2N(Cc3ccccc3)c3ccccc3C2(C)C)nn1
InChIInChI=1S/C49H55N7O/c1-9-10-11-17-26-55-33-42(53-54-55)45-35(22-24-40-39(31-52)46(37(29-50)30-51)57-49(40,7)8)27-38(47(2,3)4)28-36(45)23-25-44-48(5,6)41-20-15-16-21-43(41)56(44)32-34-18-13-12-14-19-34/h12-16,18-25,33,38H,9-11,17,26-28,32H2,1-8H3
InChIKeyYXQQJKDSKUZFIT-UHFFFAOYSA-N
MW758.03 g/mol
LogP11.36
Rot. Bonds11

About 2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 123264943) has the molecular formula C49H55N7O and a molecular weight of 758.03 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
PubChem CID123264943
Molecular FormulaC49H55N7O
Molecular Weight758.03 g/mol
Exact Mass757.45
IUPAC Name2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
SMILESCCCCCCn1cc(C2=C(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C)CC(C(C)(C)C)CC2=CC=C2N(Cc3ccccc3)c3ccccc3C2(C)C)nn1
InChIInChI=1S/C49H55N7O/c1-9-10-11-17-26-55-33-42(53-54-55)45-35(22-24-40-39(31-52)46(37(29-50)30-51)57-49(40,7)8)27-38(47(2,3)4)28-36(45)23-25-44-48(5,6)41-20-15-16-21-43(41)56(44)32-34-18-13-12-14-19-34/h12-16,18-25,33,38H,9-11,17,26-28,32H2,1-8H3
InChIKeyYXQQJKDSKUZFIT-UHFFFAOYSA-N
XLogP11.36
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.03
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-bromophenyl)sulfanyl-5-tert-butylcyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 123177340
6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide
CID 140607600
2-[3-cyano-5,5-dimethyl-4-[4-(1-octyltriazol-4-yl)phenyl]furan-2-ylidene]propanedinitrile
CID 86638789
2-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 123759941
2-[4-[(E)-2-[2-[tert-butyl(diphenyl)silyl]oxy-4-(dibutylamino)phenyl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88549998
2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile
CID 72753310
(Z)-3-[(3E)-5-tert-butyl-3-[(2E)-2-(1-butyl-5-chloro-3,3-dimethylindol-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]-2-chloroprop-2-enoic acid
CID 176747050
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hydroxyphenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 88967902
2-[3-cyano-4-[(E)-2-[4-(dibutylamino)naphthalen-1-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102145543
1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium
CID 153488960
2-[4-[(E)-2-[5-[(E)-2-[5-[15,24-bis[5-[(E)-2-[5-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]thiophen-2-yl]ethenyl]thiophen-2-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 46702929
8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid
CID 177403006

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The IUPAC name of 2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 123264943) is 2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is CCCCCCn1cc(C2=C(C=CC3=C(C#N)C(=C(C#N)C#N)OC3(C)C)CC(C(C)(C)C)CC2=CC=C2N(Cc3ccccc3)c3ccccc3C2(C)C)nn1.
What is the InChIKey of 2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
The InChIKey is YXQQJKDSKUZFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N7O/c1-9-10-11-17-26-55-33-42(53-54-55)45-35(22-24-40-39(31-52)46(37(29-50)30-51)57-49(40,7)8)27-38(47(2,3)4)28-36(45)23-25-44-48(5,6)41-20-15-16-21-43(41)56(44)32-34-18-13-12-14-19-34/h12-16,18-25,33,38H,9-11,17,26-28,32H2,1-8H3.
What are the key properties of 2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile?
2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 758.03 g/mol, XLogP of 11.36, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-tert-butyl-2-(1-hexyltriazol-4-yl)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 123264943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).