benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane

C46H47NNiOP- — CID 11422682

IUPACbenzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane
SMILESC/C(=C/C(=O)c1ccccc1)Nc1c(C(C)C)cccc1C(C)C.[Ni].[c-]1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H27NO.C18H15P.C6H5.Ni/c1-15(2)19-12-9-13-20(16(3)4)22(19)23-17(5)14-21(24)18-10-7-6-8-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;/h6-16,23H,1-5H3;1-15H;1-5H;/q;;-1;/b17-14-;;;
InChIKeyJAAKUQVSFBMEFJ-AXKCEZBTSA-N
MW719.56 g/mol
LogP11.06
Rot. Bonds9

About benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane

benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane (PubChem CID 11422682) has the molecular formula C46H47NNiOP- and a molecular weight of 719.56 g/mol. Its IUPAC name is benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane.

Molecular Properties

Compound Namebenzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane
PubChem CID11422682
Molecular FormulaC46H47NNiOP-
Molecular Weight719.56 g/mol
Exact Mass718.28
IUPAC Namebenzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane
SMILESC/C(=C/C(=O)c1ccccc1)Nc1c(C(C)C)cccc1C(C)C.[Ni].[c-]1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H27NO.C18H15P.C6H5.Ni/c1-15(2)19-12-9-13-20(16(3)4)22(19)23-17(5)14-21(24)18-10-7-6-8-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;/h6-16,23H,1-5H3;1-15H;1-5H;/q;;-1;/b17-14-;;;
InChIKeyJAAKUQVSFBMEFJ-AXKCEZBTSA-N
XLogP11.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.56
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
CID 177395416
N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 709320
N-[2,6-di(propan-2-yl)phenyl]benzamide;hydroiodide
CID 175991462
[(E)-2-[2,6-di(propan-2-yl)anilino]prop-1-enyl]-triphenylphosphanium
CID 87626126
[(E)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-enylidene]-[2,6-di(propan-2-yl)phenyl]azanium hexafluorophosphate
CID 139074004
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-(1-phenylethenyl)-2,6-di(propan-2-yl)aniline
CID 102155026
benzene;bromopalladium(1+);bis(triphenylphosphane)
CID 24939776
chromium(3+);N'-(2-diphenylphosphanylphenyl)-N-[2,6-di(propan-2-yl)phenyl]benzenecarboximidamide;oxolane;trichloride
CID 139169434
propan-2-one;triphenylphosphane;hydrate
CID 118484852

Frequently Asked Questions

What is the IUPAC name of benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane?
The IUPAC name of benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane (CID 11422682) is benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane.
What is the SMILES notation for benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane?
The canonical SMILES for benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane is C/C(=C/C(=O)c1ccccc1)Nc1c(C(C)C)cccc1C(C)C.[Ni].[c-]1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane?
The InChIKey is JAAKUQVSFBMEFJ-AXKCEZBTSA-N. The full InChI is InChI=1S/C22H27NO.C18H15P.C6H5.Ni/c1-15(2)19-12-9-13-20(16(3)4)22(19)23-17(5)14-21(24)18-10-7-6-8-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;/h6-16,23H,1-5H3;1-15H;1-5H;/q;;-1;/b17-14-;;;.
What are the key properties of benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane?
benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane has a molecular weight of 719.56 g/mol, XLogP of 11.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(Z)-3-[2,6-di(propan-2-yl)anilino]-1-phenylbut-2-en-1-one;nickel;triphenylphosphane is sourced from PubChem (CID 11422682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).