1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)

C67H114N2Ni — CID 87959733

IUPAC1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)
SMILESCCCCCCCCCCCCCC=CC(C=C=[N+]=[N-])=C(c1cc(CCCCC)cc(CCCCC)c1)c1cc(CCCCCC)cc(CCCCCC)c1.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2]
InChIInChI=1S/C53H84N2.2C7H15.Ni/c1-6-11-16-19-20-21-22-23-24-25-26-27-32-37-50(38-39-55-54)53(51-42-46(33-28-14-9-4)40-47(43-51)34-29-15-10-5)52-44-48(35-30-17-12-7-2)41-49(45-52)36-31-18-13-8-3;2*1-3-5-7-6-4-2;/h32,37-38,40-45H,6-31,33-36H2,1-5H3;2*1,3-7H2,2H3;/q;2*-1;+2
InChIKeyJRLGIDDVDOPYDH-UHFFFAOYSA-N
MW1006.36 g/mol
LogP22.49
Rot. Bonds42

About 1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)

1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+) (PubChem CID 87959733) has the molecular formula C67H114N2Ni and a molecular weight of 1006.36 g/mol. Its IUPAC name is 1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+).

Molecular Properties

Compound Name1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)
PubChem CID87959733
Molecular FormulaC67H114N2Ni
Molecular Weight1006.36 g/mol
Exact Mass1004.83
IUPAC Name1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)
SMILESCCCCCCCCCCCCCC=CC(C=C=[N+]=[N-])=C(c1cc(CCCCC)cc(CCCCC)c1)c1cc(CCCCCC)cc(CCCCCC)c1.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2]
InChIInChI=1S/C53H84N2.2C7H15.Ni/c1-6-11-16-19-20-21-22-23-24-25-26-27-32-37-50(38-39-55-54)53(51-42-46(33-28-14-9-4)40-47(43-51)34-29-15-10-5)52-44-48(35-30-17-12-7-2)41-49(45-52)36-31-18-13-8-3;2*1-3-5-7-6-4-2;/h32,37-38,40-45H,6-31,33-36H2,1-5H3;2*1,3-7H2,2H3;/q;2*-1;+2
InChIKeyJRLGIDDVDOPYDH-UHFFFAOYSA-N
XLogP22.49
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.36
LogP ≤ 522.49
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'}

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Related Compounds

1-[2-(2-diazoethenyl)-1-(4-hexadecylphenyl)dotriaconta-1,3-dienyl]-3-octylbenzene
CID 87960031
1,3-dibutyl-5-[4-diazo-1-(3,5-dihexylphenyl)-3-methylbuta-1,3-dienyl]benzene;nickel(2+);bis(pentacosane)
CID 87960110
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-butyl-3-[2-(2-diazoethenyl)-1-(3-pentylphenyl)dec-1-enyl]benzene;bis(nonadecane);palladium(2+)
CID 87959051
1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)
CID 87959693
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
CID 87958974
1-[1-[3,5-bis(hexadec-1-enyl)phenyl]-3-(diazomethylidene)-2-methylhept-1-enyl]-3,5-dioctylbenzene
CID 87958827
1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
CID 87959899
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-didodecylphenyl)hept-1-enyl]benzene
CID 87960912
carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)
CID 87959288
1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)non-1-enyl]benzene
CID 87960617

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)?
The IUPAC name of 1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+) (CID 87959733) is 1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+).
What is the SMILES notation for 1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)?
The canonical SMILES for 1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+) is CCCCCCCCCCCCCC=CC(C=C=[N+]=[N-])=C(c1cc(CCCCC)cc(CCCCC)c1)c1cc(CCCCCC)cc(CCCCCC)c1.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2].
What is the InChIKey of 1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)?
The InChIKey is JRLGIDDVDOPYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84N2.2C7H15.Ni/c1-6-11-16-19-20-21-22-23-24-25-26-27-32-37-50(38-39-55-54)53(51-42-46(33-28-14-9-4)40-47(43-51)34-29-15-10-5)52-44-48(35-30-17-12-7-2)41-49(45-52)36-31-18-13-8-3;2*1-3-5-7-6-4-2;/h32,37-38,40-45H,6-31,33-36H2,1-5H3;2*1,3-7H2,2H3;/q;2*-1;+2.
What are the key properties of 1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+)?
1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+) has a molecular weight of 1006.36 g/mol, XLogP of 22.49, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-diazoethenyl)-1-(3,5-dihexylphenyl)heptadeca-1,3-dienyl]-3,5-dipentylbenzene;bis(heptane);nickel(2+) is sourced from PubChem (CID 87959733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).