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

C47H45BrN4OS — CID 123177340

IUPAC2-[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
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=CC1=C(Sc2ccc(Br)cc2)C(=CC=C2N(Cc3ccccc3)c3ccccc3C2(C)C)CC(C(C)(C)C)C1
InChIInChI=1S/C47H45BrN4OS/c1-45(2,3)35-25-32(17-23-39-38(29-51)43(34(27-49)28-50)53-47(39,6)7)44(54-37-21-19-36(48)20-22-37)33(26-35)18-24-42-46(4,5)40-15-11-12-16-41(40)52(42)30-31-13-9-8-10-14-31/h8-24,35H,25-26,30H2,1-7H3
InChIKeyZWEUPKXGGLRTBV-UHFFFAOYSA-N
MW793.88 g/mol
LogP12.55
Rot. Bonds7

About 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

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 (PubChem CID 123177340) has the molecular formula C47H45BrN4OS and a molecular weight of 793.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123177340
Molecular FormulaC47H45BrN4OS
Molecular Weight793.88 g/mol
Exact Mass792.25
IUPAC Name2-[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
SMILESCC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=CC1=C(Sc2ccc(Br)cc2)C(=CC=C2N(Cc3ccccc3)c3ccccc3C2(C)C)CC(C(C)(C)C)C1
InChIInChI=1S/C47H45BrN4OS/c1-45(2,3)35-25-32(17-23-39-38(29-51)43(34(27-49)28-50)53-47(39,6)7)44(54-37-21-19-36(48)20-22-37)33(26-35)18-24-42-46(4,5)40-15-11-12-16-41(40)52(42)30-31-13-9-8-10-14-31/h8-24,35H,25-26,30H2,1-7H3
InChIKeyZWEUPKXGGLRTBV-UHFFFAOYSA-N
XLogP12.55
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.88
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[4-[2-[5-tert-butyl-2-chloro-3-(ethoxymethylidene)cyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 123759941
2-[3-cyano-5,5-dimethyl-4-[2-[4-(N-phenylanilino)phenyl]ethenyl]furan-2-ylidene]propanedinitrile
CID 72753310
(2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole
CID 58709316
(2E)-1-benzyl-2-[(2E)-2-[3-[(E)-2-(1-benzyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
CID 177474543
(2E)-2-[(2E)-2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole perchlorate
CID 171129871
1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 123703056
2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid
CID 23636650
2-[3-cyano-4-[(E)-2-[4-[[(Z)-(1-ethylquinolin-4-ylidene)methyl]diazenyl]phenyl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 177458516
sodium 2-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-sulfoethyl)indol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethanesulfonic acid
CID 23636649
(5Z)-1-benzyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 59045208

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1C=CC1=C(Sc2ccc(Br)cc2)C(=CC=C2N(Cc3ccccc3)c3ccccc3C2(C)C)CC(C(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is ZWEUPKXGGLRTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45BrN4OS/c1-45(2,3)35-25-32(17-23-39-38(29-51)43(34(27-49)28-50)53-47(39,6)7)44(54-37-21-19-36(48)20-22-37)33(26-35)18-24-42-46(4,5)40-15-11-12-16-41(40)52(42)30-31-13-9-8-10-14-31/h8-24,35H,25-26,30H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 793.88 g/mol, XLogP of 12.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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]-2-(4-bromophenyl)sulfanyl-5-tert-butylcyclohexen-1-yl]ethenyl]-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 123177340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).