bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide)

C42H38Br2F12N4Ni2-2 — CID 139240430

IUPACbromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide)
SMILESCc1cccc(C)c1/N=C(/C=C(\[N-]c1c(C)cccc1C)C(F)(F)F)C(F)(F)F.Cc1cccc(C)c1/N=C(/C=C(\[N-]c1c(C)cccc1C)C(F)(F)F)C(F)(F)F.[Ni]Br.[Ni]Br
InChIInChI=1S/2C21H19F6N2.2BrH.2Ni/c2*1-12-7-5-8-13(2)18(12)28-16(20(22,23)24)11-17(21(25,26)27)29-19-14(3)9-6-10-15(19)4;;;;/h2*5-11H,1-4H3;2*1H;;/q2*-1;;;2*+1/p-2/b2*16-11-,29-17-;;;;
InChIKeyPCSSJCOICTVFCF-VTBJSMNXSA-L
MW1103.96 g/mol
LogP17.10
Rot. Bonds8

About bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide)

bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide) (PubChem CID 139240430) has the molecular formula C42H38Br2F12N4Ni2-2 and a molecular weight of 1103.96 g/mol. Its IUPAC name is bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide).

Molecular Properties

Compound Namebromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide)
PubChem CID139240430
Molecular FormulaC42H38Br2F12N4Ni2-2
Molecular Weight1103.96 g/mol
Exact Mass1100.00
IUPAC Namebromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide)
SMILESCc1cccc(C)c1/N=C(/C=C(\[N-]c1c(C)cccc1C)C(F)(F)F)C(F)(F)F.Cc1cccc(C)c1/N=C(/C=C(\[N-]c1c(C)cccc1C)C(F)(F)F)C(F)(F)F.[Ni]Br.[Ni]Br
InChIInChI=1S/2C21H19F6N2.2BrH.2Ni/c2*1-12-7-5-8-13(2)18(12)28-16(20(22,23)24)11-17(21(25,26)27)29-19-14(3)9-6-10-15(19)4;;;;/h2*5-11H,1-4H3;2*1H;;/q2*-1;;;2*+1/p-2/b2*16-11-,29-17-;;;;
InChIKeyPCSSJCOICTVFCF-VTBJSMNXSA-L
XLogP17.10
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.96
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dicopper;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide);dihydroxide
CID 139126708
acetonitrile;copper(1+);(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide
CID 139126707
benzene;copper(1+);[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]-[2,4,6-tri(propan-2-yl)phenyl]azanide
CID 162414801
copper;copper(1+);bis([2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide);nitrite
CID 139187258
[2,6-di(propan-2-yl)phenyl]-[(E)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide
CID 177489301
cobalt;(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)iminopent-2-en-2-yl]azanide;toluene
CID 139119034
bis([C-(4-bromophenyl)-N-(2,6-dimethylphenyl)carbonimidoyl]-(2,6-dimethylphenyl)azanide);bis(copper(1+))
CID 139118896
carbanide;(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)iminopent-2-en-2-yl]azanide;palladium(2+);triethylphosphane
CID 50907029
carbanide;(2,6-dimethylphenyl)-[4-(2,6-dimethylphenyl)iminopent-2-en-2-yl]azanide;palladium(2+);triethylphosphane
CID 146156712
2-(2,6-dimethylphenyl)imino-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 10979726
acetonitrile;copper(1+);[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide
CID 139152919
1-[N-(2,6-dimethylphenyl)-C-(trifluoromethyl)carbonimidoyl]cyclohexan-1-ol
CID 11120097

Frequently Asked Questions

What is the IUPAC name of bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide)?
The IUPAC name of bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide) (CID 139240430) is bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide).
What is the SMILES notation for bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide)?
The canonical SMILES for bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide) is Cc1cccc(C)c1/N=C(/C=C(\[N-]c1c(C)cccc1C)C(F)(F)F)C(F)(F)F.Cc1cccc(C)c1/N=C(/C=C(\[N-]c1c(C)cccc1C)C(F)(F)F)C(F)(F)F.[Ni]Br.[Ni]Br.
What is the InChIKey of bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide)?
The InChIKey is PCSSJCOICTVFCF-VTBJSMNXSA-L. The full InChI is InChI=1S/2C21H19F6N2.2BrH.2Ni/c2*1-12-7-5-8-13(2)18(12)28-16(20(22,23)24)11-17(21(25,26)27)29-19-14(3)9-6-10-15(19)4;;;;/h2*5-11H,1-4H3;2*1H;;/q2*-1;;;2*+1/p-2/b2*16-11-,29-17-;;;;.
What are the key properties of bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide)?
bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide) has a molecular weight of 1103.96 g/mol, XLogP of 17.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromonickel;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide) is sourced from PubChem (CID 139240430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).