1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel

C39H62N2NiO2 — CID 87959663

IUPAC1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel
SMILESCCCCCCc1ccc(C(=C(CCCCC)C(=C=[N+]=[N-])CCCC)c2cccc(CCCC)c2)cc1.CCO.CCO.[Ni]
InChIInChI=1S/C35H50N2.2C2H6O.Ni/c1-5-9-13-15-18-29-23-25-31(26-24-29)35(32-21-16-19-30(27-32)17-11-7-3)34(22-14-10-6-2)33(28-37-36)20-12-8-4;2*1-2-3;/h16,19,21,23-27H,5-15,17-18,20,22H2,1-4H3;2*3H,2H2,1H3;
InChIKeyOCEHUJYALJQCBD-UHFFFAOYSA-N
MW649.63 g/mol
LogP10.55
Rot. Bonds18

About 1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel

1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel (PubChem CID 87959663) has the molecular formula C39H62N2NiO2 and a molecular weight of 649.63 g/mol. Its IUPAC name is 1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel.

Molecular Properties

Compound Name1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel
PubChem CID87959663
Molecular FormulaC39H62N2NiO2
Molecular Weight649.63 g/mol
Exact Mass648.42
IUPAC Name1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel
SMILESCCCCCCc1ccc(C(=C(CCCCC)C(=C=[N+]=[N-])CCCC)c2cccc(CCCC)c2)cc1.CCO.CCO.[Ni]
InChIInChI=1S/C35H50N2.2C2H6O.Ni/c1-5-9-13-15-18-29-23-25-31(26-24-29)35(32-21-16-19-30(27-32)17-11-7-3)34(22-14-10-6-2)33(28-37-36)20-12-8-4;2*1-2-3;/h16,19,21,23-27H,5-15,17-18,20,22H2,1-4H3;2*3H,2H2,1H3;
InChIKeyOCEHUJYALJQCBD-UHFFFAOYSA-N
XLogP10.55
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.63
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
CID 87959089
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
CID 87958824
1-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)
CID 87959890
1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
CID 87960636
1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
CID 87958962
butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
CID 87958993
1-butyl-3-[1-(4-butylphenyl)-3-(diazomethylidene)-2-ethylpent-1-enyl]benzene
CID 87959285
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-prop-1-ynylphenyl)hept-1-enyl]benzene
CID 87959799
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
carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)
CID 87959288
1-butyl-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)
CID 87958756

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel?
The IUPAC name of 1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel (CID 87959663) is 1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel.
What is the SMILES notation for 1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel?
The canonical SMILES for 1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel is CCCCCCc1ccc(C(=C(CCCCC)C(=C=[N+]=[N-])CCCC)c2cccc(CCCC)c2)cc1.CCO.CCO.[Ni].
What is the InChIKey of 1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel?
The InChIKey is OCEHUJYALJQCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2.2C2H6O.Ni/c1-5-9-13-15-18-29-23-25-31(26-24-29)35(32-21-16-19-30(27-32)17-11-7-3)34(22-14-10-6-2)33(28-37-36)20-12-8-4;2*1-2-3;/h16,19,21,23-27H,5-15,17-18,20,22H2,1-4H3;2*3H,2H2,1H3;.
What are the key properties of 1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel?
1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel has a molecular weight of 649.63 g/mol, XLogP of 10.55, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel is sourced from PubChem (CID 87959663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).