carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)

C47H76N2Ni — CID 87959288

IUPACcarbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)
SMILESCCCCCCc1cc(CCCCCC)cc(C(=C(CCCC)C(=C=[N+]=[N-])CCCCC)c2cc(CCCC)cc(CCCC)c2)c1.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C45H70N2.2CH3.Ni/c1-7-13-19-22-26-39-31-40(27-23-20-14-8-2)35-43(34-39)45(44(29-18-12-6)41(36-47-46)28-21-15-9-3)42-32-37(24-16-10-4)30-38(33-42)25-17-11-5;;;/h30-35H,7-29H2,1-6H3;2*1H3;/q;2*-1;+2
InChIKeyWJGCGOMYIGKLAN-UHFFFAOYSA-N
MW727.83 g/mol
LogP14.91
Rot. Bonds26

About carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)

carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+) (PubChem CID 87959288) has the molecular formula C47H76N2Ni and a molecular weight of 727.83 g/mol. Its IUPAC name is carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+).

Molecular Properties

Compound Namecarbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)
PubChem CID87959288
Molecular FormulaC47H76N2Ni
Molecular Weight727.83 g/mol
Exact Mass726.54
IUPAC Namecarbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)
SMILESCCCCCCc1cc(CCCCCC)cc(C(=C(CCCC)C(=C=[N+]=[N-])CCCCC)c2cc(CCCC)cc(CCCC)c2)c1.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C45H70N2.2CH3.Ni/c1-7-13-19-22-26-39-31-40(27-23-20-14-8-2)35-43(34-39)45(44(29-18-12-6)41(36-47-46)28-21-15-9-3)42-32-37(24-16-10-4)30-38(33-42)25-17-11-5;;;/h30-35H,7-29H2,1-6H3;2*1H3;/q;2*-1;+2
InChIKeyWJGCGOMYIGKLAN-UHFFFAOYSA-N
XLogP14.91
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.83
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+) 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

1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene
CID 87960617
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene
CID 87960912
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
CID 87958974
1-[2-(1-diazohex-1-en-2-yl)-1-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)
CID 87958868
1-[1-[3,5-bis(hexacos-1-ynyl)phenyl]-2-butyl-3-(diazomethylidene)hept-1-enyl]-3,5-dibutylbenzene
CID 87959078
butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
CID 87958993
5-[3-(diazomethylidene)-2-pentyl-1-(3,4,5-trihexylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene
CID 87959844
5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-tripentylphenyl)oct-1-enyl]-1,2,3-tripropylbenzene;carbanide;nickel(2+)
CID 87960651
1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
CID 87959089
1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel
CID 87959663
5-[3-[2-butyl-3-(diazomethylidene)-1-(3,5-dibutylphenyl)hept-1-enyl]-5-(2,3,4,5-tetrahydroxypentyl)phenyl]pentane-1,2,3,4-tetrol
CID 87960203

Frequently Asked Questions

What is the IUPAC name of carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)?
The IUPAC name of carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+) (CID 87959288) is carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+).
What is the SMILES notation for carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)?
The canonical SMILES for carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+) is CCCCCCc1cc(CCCCCC)cc(C(=C(CCCC)C(=C=[N+]=[N-])CCCCC)c2cc(CCCC)cc(CCCC)c2)c1.[CH3-].[CH3-].[Ni+2].
What is the InChIKey of carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)?
The InChIKey is WJGCGOMYIGKLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N2.2CH3.Ni/c1-7-13-19-22-26-39-31-40(27-23-20-14-8-2)35-43(34-39)45(44(29-18-12-6)41(36-47-46)28-21-15-9-3)42-32-37(24-16-10-4)30-38(33-42)25-17-11-5;;;/h30-35H,7-29H2,1-6H3;2*1H3;/q;2*-1;+2.
What are the key properties of carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)?
carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+) has a molecular weight of 727.83 g/mol, XLogP of 14.91, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+) is sourced from PubChem (CID 87959288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).