1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)

C52H70N2Ni — CID 87960636

IUPAC1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
SMILESCCCCCCCCc1ccc(C(=C(CCCCC)C(=C=[N+]=[N-])CCCC)c2cccc(CCCCC)c2)cc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ni+2]
InChIInChI=1S/C38H56N2.2C7H7.Ni/c1-5-9-13-14-15-18-20-32-26-28-34(29-27-32)38(35-24-19-22-33(30-35)21-16-10-6-2)37(25-17-11-7-3)36(31-40-39)23-12-8-4;2*1-7-5-3-2-4-6-7;/h19,22,24,26-30H,5-18,20-21,23,25H2,1-4H3;2*2-6H,1H2;/q;2*-1;+2
InChIKeyZCSDTZPQJQDGQR-UHFFFAOYSA-N
MW781.84 g/mol
LogP15.46
Rot. Bonds21

About 1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)

1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+) (PubChem CID 87960636) has the molecular formula C52H70N2Ni and a molecular weight of 781.84 g/mol. Its IUPAC name is 1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+).

Molecular Properties

Compound Name1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
PubChem CID87960636
Molecular FormulaC52H70N2Ni
Molecular Weight781.84 g/mol
Exact Mass780.49
IUPAC Name1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
SMILESCCCCCCCCc1ccc(C(=C(CCCCC)C(=C=[N+]=[N-])CCCC)c2cccc(CCCCC)c2)cc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ni+2]
InChIInChI=1S/C38H56N2.2C7H7.Ni/c1-5-9-13-14-15-18-20-32-26-28-34(29-27-32)38(35-24-19-22-33(30-35)21-16-10-6-2)37(25-17-11-7-3)36(31-40-39)23-12-8-4;2*1-7-5-3-2-4-6-7;/h19,22,24,26-30H,5-18,20-21,23,25H2,1-4H3;2*2-6H,1H2;/q;2*-1;+2
InChIKeyZCSDTZPQJQDGQR-UHFFFAOYSA-N
XLogP15.46
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.84
LogP ≤ 515.46
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-butyl-3-[1-(4-butylphenyl)-2-(1-diazohex-1-en-2-yl)oct-1-enyl]benzene;bis(henicosane);nickel(2+)
CID 87959890
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(3-octylphenyl)oct-1-enyl]benzene;palladium(2+);bis(pentacosane)
CID 87958824
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
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-4-[3-(diazomethylidene)-1-(3-octylphenyl)-2-pentyldocos-1-en-4-ynyl]benzene;nickel(2+);bis(pentane)
CID 87958756
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-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
carbanide;1,3-dibutyl-5-[2-butyl-3-(diazomethylidene)-1-(3,5-dihexylphenyl)oct-1-enyl]benzene;nickel(2+)
CID 87959288
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-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)?
The IUPAC name of 1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+) (CID 87960636) is 1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+).
What is the SMILES notation for 1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)?
The canonical SMILES for 1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+) is CCCCCCCCc1ccc(C(=C(CCCCC)C(=C=[N+]=[N-])CCCC)c2cccc(CCCCC)c2)cc1.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ni+2].
What is the InChIKey of 1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)?
The InChIKey is ZCSDTZPQJQDGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2.2C7H7.Ni/c1-5-9-13-14-15-18-20-32-26-28-34(29-27-32)38(35-24-19-22-33(30-35)21-16-10-6-2)37(25-17-11-7-3)36(31-40-39)23-12-8-4;2*1-7-5-3-2-4-6-7;/h19,22,24,26-30H,5-18,20-21,23,25H2,1-4H3;2*2-6H,1H2;/q;2*-1;+2.
What are the key properties of 1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)?
1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+) has a molecular weight of 781.84 g/mol, XLogP of 15.46, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+) is sourced from PubChem (CID 87960636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).