2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile

C49H36N6O — CID 163854682

IUPAC2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)c1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C=C(C#N)C#N
InChIInChI=1S/C49H36N6O/c50-29-41(30-51)25-43-21-23-45(54(33-37-13-5-1-6-14-37)34-38-15-7-2-8-16-38)27-47(43)49(56)48-28-46(24-22-44(48)26-42(31-52)32-53)55(35-39-17-9-3-10-18-39)36-40-19-11-4-12-20-40/h1-28H,33-36H2
InChIKeyOXIDZKNRDQKVMF-UHFFFAOYSA-N
MW724.87 g/mol
LogP10.19
Rot. Bonds14

About 2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile

2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile (PubChem CID 163854682) has the molecular formula C49H36N6O and a molecular weight of 724.87 g/mol. Its IUPAC name is 2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile
PubChem CID163854682
Molecular FormulaC49H36N6O
Molecular Weight724.87 g/mol
Exact Mass724.30
IUPAC Name2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)c1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C=C(C#N)C#N
InChIInChI=1S/C49H36N6O/c50-29-41(30-51)25-43-21-23-45(54(33-37-13-5-1-6-14-37)34-38-15-7-2-8-16-38)27-47(43)49(56)48-28-46(24-22-44(48)26-42(31-52)32-53)55(35-39-17-9-3-10-18-39)36-40-19-11-4-12-20-40/h1-28H,33-36H2
InChIKeyOXIDZKNRDQKVMF-UHFFFAOYSA-N
XLogP10.19
TPSA118.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid
CID 78145440
2-amino-5-(dibenzylamino)benzoic acid
CID 91288703
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
CID 6212905
N,N-dibenzylaniline
CID 139071697
N,N-dibenzyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
CID 76569660
2-[(N-benzylanilino)methylidene]propanedinitrile
CID 21489632
2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid
CID 68720645
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 7911689
N,N-dibenzyl-4-(2-phenylethenyl)aniline
CID 54154139
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid
CID 19868014

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile (CID 163854682) is 2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)c1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C=C(C#N)C#N.
What is the InChIKey of 2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile?
The InChIKey is OXIDZKNRDQKVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N6O/c50-29-41(30-51)25-43-21-23-45(54(33-37-13-5-1-6-14-37)34-38-15-7-2-8-16-38)27-47(43)49(56)48-28-46(24-22-44(48)26-42(31-52)32-53)55(35-39-17-9-3-10-18-39)36-40-19-11-4-12-20-40/h1-28H,33-36H2.
What are the key properties of 2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile?
2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile has a molecular weight of 724.87 g/mol, XLogP of 10.19, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 163854682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).