3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine

C45H64N2NiO2 — CID 158297555

IUPAC3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine
SMILESCCCCCCCCCCCCCC=Cc1cccc(/N=C(CCCC)/C(CC)=N/c2ccccc2)c1.CCCCc1cccc([O-])c1[O-].[Ni+2]
InChIInChI=1S/C35H52N2.C10H14O2.Ni/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-24-31-25-23-28-33(30-31)37-35(29-8-5-2)34(6-3)36-32-26-21-19-22-27-32;1-2-3-5-8-6-4-7-9(11)10(8)12;/h19-28,30H,4-18,29H2,1-3H3;4,6-7,11-12H,2-3,5H2,1H3;/q;;+2/p-2/b24-20?,36-34+,37-35+;;
InChIKeyGMCCBPRZFZDRFT-GUDHJFQASA-L
MW723.71 g/mol
LogP13.02
Rot. Bonds23

About 3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine

3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine (PubChem CID 158297555) has the molecular formula C45H64N2NiO2 and a molecular weight of 723.71 g/mol. Its IUPAC name is 3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine.

Molecular Properties

Compound Name3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine
PubChem CID158297555
Molecular FormulaC45H64N2NiO2
Molecular Weight723.71 g/mol
Exact Mass722.43
IUPAC Name3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine
SMILESCCCCCCCCCCCCCC=Cc1cccc(/N=C(CCCC)/C(CC)=N/c2ccccc2)c1.CCCCc1cccc([O-])c1[O-].[Ni+2]
InChIInChI=1S/C35H52N2.C10H14O2.Ni/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-24-31-25-23-28-33(30-31)37-35(29-8-5-2)34(6-3)36-32-26-21-19-22-27-32;1-2-3-5-8-6-4-7-9(11)10(8)12;/h19-28,30H,4-18,29H2,1-3H3;4,6-7,11-12H,2-3,5H2,1H3;/q;;+2/p-2/b24-20?,36-34+,37-35+;;
InChIKeyGMCCBPRZFZDRFT-GUDHJFQASA-L
XLogP13.02
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.71
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)
CID 157432785
5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)
CID 157289350
5-N,6-N-diphenyltetradecane-5,6-diimine;3-ethyl-4-pentylbenzene-1,2-diolate;nickel(2+)
CID 162206281
5-N,6-N-bis(4-nonacos-1-enylphenyl)tetradecane-5,6-diimine;nickel(2+);4-pentyl-3-(2-trimethylsilylethyl)benzene-1,2-diolate
CID 162052601
5-N,6-N-diphenyldodecane-5,6-diimine;4-ethyl-5-propylbenzene-1,2-diolate;nickel(2+)
CID 162040579
1-N,2-N-bis(3-tetradec-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191341
1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191286
3-N,4-N-diphenyldecane-3,4-diimine;palladium
CID 87876539
3-N,4-N-diphenyldecane-3,4-diimine;nickel
CID 87875369
(E)-22-N-(3-heptadecylphenyl)-21-N-[3-[(E)-hex-1-enyl]phenyl]hexatetracont-23-ene-21,22-diimine;nickel
CID 87876108
6-N-(3,4-dipentylphenyl)-5-N-phenyldecane-5,6-diimine;palladium
CID 87911026
3-N,4-N-bis(3-tetradecylphenyl)octane-3,4-diimine;nickel
CID 87910718

Frequently Asked Questions

What is the IUPAC name of 3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine?
The IUPAC name of 3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine (CID 158297555) is 3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine.
What is the SMILES notation for 3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine?
The canonical SMILES for 3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine is CCCCCCCCCCCCCC=Cc1cccc(/N=C(CCCC)/C(CC)=N/c2ccccc2)c1.CCCCc1cccc([O-])c1[O-].[Ni+2].
What is the InChIKey of 3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine?
The InChIKey is GMCCBPRZFZDRFT-GUDHJFQASA-L. The full InChI is InChI=1S/C35H52N2.C10H14O2.Ni/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-24-31-25-23-28-33(30-31)37-35(29-8-5-2)34(6-3)36-32-26-21-19-22-27-32;1-2-3-5-8-6-4-7-9(11)10(8)12;/h19-28,30H,4-18,29H2,1-3H3;4,6-7,11-12H,2-3,5H2,1H3;/q;;+2/p-2/b24-20?,36-34+,37-35+;;.
What are the key properties of 3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine?
3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine has a molecular weight of 723.71 g/mol, XLogP of 13.02, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylbenzene-1,2-diolate;nickel(2+);4-N-(3-pentadec-1-enylphenyl)-3-N-phenyloctane-3,4-diimine is sourced from PubChem (CID 158297555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).