dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine

C27H37Br2N2Ni+ — CID 22955368

IUPACdibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine
SMILESBr[Ni]Br.CC(/C(C)=N/c1c(C(C)C)cccc1C(C)C)=[N+]1/c2c(C(C)C)cccc2C1C
InChIInChI=1S/C27H37N2.2BrH.Ni/c1-16(2)22-12-10-13-23(17(3)4)26(22)28-19(7)20(8)29-21(9)25-15-11-14-24(18(5)6)27(25)29;;;/h10-18,21H,1-9H3;2*1H;/q+1;;;+2/p-2/b28-19+,29-20+;;;
InChIKeyZKHYXSYCKKNIQN-KRAYHYIOSA-L
MW608.11 g/mol
LogP9.72
Rot. Bonds5

About dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine

dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine (PubChem CID 22955368) has the molecular formula C27H37Br2N2Ni+ and a molecular weight of 608.11 g/mol. Its IUPAC name is dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine.

Molecular Properties

Compound Namedibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine
PubChem CID22955368
Molecular FormulaC27H37Br2N2Ni+
Molecular Weight608.11 g/mol
Exact Mass605.07
IUPAC Namedibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine
SMILESBr[Ni]Br.CC(/C(C)=N/c1c(C(C)C)cccc1C(C)C)=[N+]1/c2c(C(C)C)cccc2C1C
InChIInChI=1S/C27H37N2.2BrH.Ni/c1-16(2)22-12-10-13-23(17(3)4)26(22)28-19(7)20(8)29-21(9)25-15-11-14-24(18(5)6)27(25)29;;;/h10-18,21H,1-9H3;2*1H;/q+1;;;+2/p-2/b28-19+,29-20+;;;
InChIKeyZKHYXSYCKKNIQN-KRAYHYIOSA-L
XLogP9.72
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.11
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;carbanide;nickel monohydride
CID 59870067
N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel
CID 139170937
bis(dibromopalladium);3-N-[2,6-di(propan-2-yl)phenyl]-2-N-[4-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]-2,3,5,6-tetramethylphenyl]butane-2,3-diimine
CID 20750698
2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
CID 87861081
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene
CID 139138147
N-[2,6-di(propan-2-yl)phenyl]-1-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]ethanimine chloride
CID 162177024
CID 102466319
CID 102466319
N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;dibromonickel
CID 21339155
3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione
CID 102209493
[2,6-di(propan-2-yl)phenyl]-[3-[2,6-di(propan-2-yl)phenyl]iminobut-1-en-2-yl]azanide
CID 23523221
N,N'-bis(2,6-dimethylphenyl)ethane-1,2-diimine;2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;2-N,3-N-bis(4-fluorophenyl)butane-2,3-diimine;tris(dibromonickel)
CID 159420397

Frequently Asked Questions

What is the IUPAC name of dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine?
The IUPAC name of dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine (CID 22955368) is dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine.
What is the SMILES notation for dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine?
The canonical SMILES for dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine is Br[Ni]Br.CC(/C(C)=N/c1c(C(C)C)cccc1C(C)C)=[N+]1/c2c(C(C)C)cccc2C1C.
What is the InChIKey of dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine?
The InChIKey is ZKHYXSYCKKNIQN-KRAYHYIOSA-L. The full InChI is InChI=1S/C27H37N2.2BrH.Ni/c1-16(2)22-12-10-13-23(17(3)4)26(22)28-19(7)20(8)29-21(9)25-15-11-14-24(18(5)6)27(25)29;;;/h10-18,21H,1-9H3;2*1H;/q+1;;;+2/p-2/b28-19+,29-20+;;;.
What are the key properties of dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine?
dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine has a molecular weight of 608.11 g/mol, XLogP of 9.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibromonickel;N-[2,6-di(propan-2-yl)phenyl]-3-(8-methyl-5-propan-2-yl-7-azoniabicyclo[4.2.0]octa-1(6),2,4-trien-7-ylidene)butan-2-imine is sourced from PubChem (CID 22955368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).