[2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+)

C39H41N5Ti — CID 58635680

IUPAC[2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+)
SMILESC[N-]C(=C(C#N)/C(C)=N/c1c(C)cccc1C)c1ccccc1.C[N-]C(=C/C(C)=N/c1c(C)cccc1C)c1ccccc1.[Ti+2]
InChIInChI=1S/C20H20N3.C19H21N2.Ti/c1-14-9-8-10-15(2)19(14)23-16(3)18(13-21)20(22-4)17-11-6-5-7-12-17;1-14-9-8-10-15(2)19(14)21-16(3)13-18(20-4)17-11-6-5-7-12-17;/h5-12H,1-4H3;5-13H,1-4H3;/q2*-1;+2/b20-18?,23-16+;18-13?,21-16+;
InChIKeyOZFCOYWSGADJCE-NKDILTCBSA-N
MW627.66 g/mol
LogP10.77
Rot. Bonds8

About [2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+)

[2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+) (PubChem CID 58635680) has the molecular formula C39H41N5Ti and a molecular weight of 627.66 g/mol. Its IUPAC name is [2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+).

Molecular Properties

Compound Name[2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+)
PubChem CID58635680
Molecular FormulaC39H41N5Ti
Molecular Weight627.66 g/mol
Exact Mass627.28
IUPAC Name[2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+)
SMILESC[N-]C(=C(C#N)/C(C)=N/c1c(C)cccc1C)c1ccccc1.C[N-]C(=C/C(C)=N/c1c(C)cccc1C)c1ccccc1.[Ti+2]
InChIInChI=1S/C20H20N3.C19H21N2.Ti/c1-14-9-8-10-15(2)19(14)23-16(3)18(13-21)20(22-4)17-11-6-5-7-12-17;1-14-9-8-10-15(2)19(14)21-16(3)13-18(20-4)17-11-6-5-7-12-17;/h5-12H,1-4H3;5-13H,1-4H3;/q2*-1;+2/b20-18?,23-16+;18-13?,21-16+;
InChIKeyOZFCOYWSGADJCE-NKDILTCBSA-N
XLogP10.77
TPSA76.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cobalt;(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)iminopent-2-en-2-yl]azanide;toluene
CID 139119034
acetonitrile;2-N,3-N-bis(2,6-dimethylphenyl)butane-2,3-diimine;carbanide;palladium
CID 59114907
1-N,4-N-bis[4-(2,6-dimethylphenyl)iminopent-2-en-2-yl]benzene-1,4-diamine
CID 139160848
carbanide;methoxy-(1-phenyl-3-phenyliminobut-1-enyl)azanide;titanium(4+)
CID 58635794
(Z)-3-(2,6-dimethylphenyl)imino-1-(2,4,6-triphenylphenyl)but-1-en-1-ol;trichlorotungsten
CID 135997415
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
chromium;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 175164835
(E)-2-benzoyl-3-methylpent-2-enenitrile
CID 13227884
carbanide;(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)iminopent-2-en-2-yl]azanide;palladium(2+);triethylphosphane
CID 50907029
(Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile
CID 177497506
carbanide;(2,6-dimethylphenyl)-[4-(2,6-dimethylphenyl)iminopent-2-en-2-yl]azanide;palladium(2+);triethylphosphane
CID 146156712
N-(2,6-dimethylphenyl)ethanimidoyl chloride
CID 14927956

Frequently Asked Questions

What is the IUPAC name of [2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+)?
The IUPAC name of [2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+) (CID 58635680) is [2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+).
What is the SMILES notation for [2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+)?
The canonical SMILES for [2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+) is C[N-]C(=C(C#N)/C(C)=N/c1c(C)cccc1C)c1ccccc1.C[N-]C(=C/C(C)=N/c1c(C)cccc1C)c1ccccc1.[Ti+2].
What is the InChIKey of [2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+)?
The InChIKey is OZFCOYWSGADJCE-NKDILTCBSA-N. The full InChI is InChI=1S/C20H20N3.C19H21N2.Ti/c1-14-9-8-10-15(2)19(14)23-16(3)18(13-21)20(22-4)17-11-6-5-7-12-17;1-14-9-8-10-15(2)19(14)21-16(3)13-18(20-4)17-11-6-5-7-12-17;/h5-12H,1-4H3;5-13H,1-4H3;/q2*-1;+2/b20-18?,23-16+;18-13?,21-16+;.
What are the key properties of [2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+)?
[2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+) has a molecular weight of 627.66 g/mol, XLogP of 10.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;[3-(2,6-dimethylphenyl)imino-1-phenylbut-1-enyl]-methylazanide;titanium(2+) is sourced from PubChem (CID 58635680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).