2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile

C34H28N6 — CID 58559699

IUPAC2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C/C=C/N(Cc1ccccc1)Cc1cccc(CN(/C=C/C=C(C#N)C#N)Cc2ccccc2)c1
InChIInChI=1S/C34H28N6/c1-38-34(24-37)18-10-20-40(26-30-13-6-3-7-14-30)28-32-16-8-15-31(21-32)27-39(19-9-17-33(22-35)23-36)25-29-11-4-2-5-12-29/h2-21H,25-28H2/b19-9+,20-10+,34-18+
InChIKeyOJUFVIIPMITTOC-AHBOBKCSSA-N
MW520.64 g/mol
LogP7.02
Rot. Bonds12

About 2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile

2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile (PubChem CID 58559699) has the molecular formula C34H28N6 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile
PubChem CID58559699
Molecular FormulaC34H28N6
Molecular Weight520.64 g/mol
Exact Mass520.24
IUPAC Name2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C/C=C/N(Cc1ccccc1)Cc1cccc(CN(/C=C/C=C(C#N)C#N)Cc2ccccc2)c1
InChIInChI=1S/C34H28N6/c1-38-34(24-37)18-10-20-40(26-30-13-6-3-7-14-30)28-32-16-8-15-31(21-32)27-39(19-9-17-33(22-35)23-36)25-29-11-4-2-5-12-29/h2-21H,25-28H2/b19-9+,20-10+,34-18+
InChIKeyOJUFVIIPMITTOC-AHBOBKCSSA-N
XLogP7.02
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile with MolForge

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Related Compounds

benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate
CID 89309179
2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate
CID 89309153
2-[(N-benzylanilino)methylidene]propanedinitrile
CID 21489632
(Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile
CID 140913430
(3Z)-4-[benzyl(prop-2-enyl)amino]buta-1,3-diene-1,1,3-tricarbonitrile
CID 101027024
2-[3-[bis(2-cyanoethyl)amino]prop-2-enylidene]propanedinitrile
CID 54191205
2-(7-phenylhepta-2,4,6-trienylidene)propanedinitrile
CID 575621
tert-butyl N-[(2S)-4-[[(Z)-2-cyano-2-isocyanoethenyl]-[(4-methoxyphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973941
methyl (E)-3-(dibenzylamino)prop-2-enoate
CID 5382919
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
benzyl(cyano)cyanamide
CID 151460477
4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile
CID 10799280

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile (CID 58559699) is 2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C/C=C/N(Cc1ccccc1)Cc1cccc(CN(/C=C/C=C(C#N)C#N)Cc2ccccc2)c1.
What is the InChIKey of 2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile?
The InChIKey is OJUFVIIPMITTOC-AHBOBKCSSA-N. The full InChI is InChI=1S/C34H28N6/c1-38-34(24-37)18-10-20-40(26-30-13-6-3-7-14-30)28-32-16-8-15-31(21-32)27-39(19-9-17-33(22-35)23-36)25-29-11-4-2-5-12-29/h2-21H,25-28H2/b19-9+,20-10+,34-18+.
What are the key properties of 2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile?
2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile has a molecular weight of 520.64 g/mol, XLogP of 7.02, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[benzyl-[[3-[[benzyl-[(1E,3E)-4-cyano-4-isocyanobuta-1,3-dienyl]amino]methyl]phenyl]methyl]amino]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 58559699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).