1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)

C55H92N2Ni — CID 87958962

IUPAC1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
SMILESCCCCCCCCC(C(=C=[N+]=[N-])CCCC)=C(c1cccc(CCCCC)c1)c1cccc(CCCCCCCC)c1.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2]
InChIInChI=1S/C41H62N2.2C7H15.Ni/c1-5-9-13-15-17-20-25-36-27-23-30-38(33-36)41(37-29-22-26-35(32-37)24-19-11-7-3)40(31-21-18-16-14-10-6-2)39(34-43-42)28-12-8-4;2*1-3-5-7-6-4-2;/h22-23,26-27,29-30,32-33H,5-21,24-25,28,31H2,1-4H3;2*1,3-7H2,2H3;/q;2*-1;+2
InChIKeyPUQRHQAFWRRKRR-UHFFFAOYSA-N
MW840.05 g/mol
LogP18.47
Rot. Bonds32

About 1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)

1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+) (PubChem CID 87958962) has the molecular formula C55H92N2Ni and a molecular weight of 840.05 g/mol. Its IUPAC name is 1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+).

Molecular Properties

Compound Name1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
PubChem CID87958962
Molecular FormulaC55H92N2Ni
Molecular Weight840.05 g/mol
Exact Mass838.66
IUPAC Name1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)
SMILESCCCCCCCCC(C(=C=[N+]=[N-])CCCC)=C(c1cccc(CCCCC)c1)c1cccc(CCCCCCCC)c1.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2]
InChIInChI=1S/C41H62N2.2C7H15.Ni/c1-5-9-13-15-17-20-25-36-27-23-30-38(33-36)41(37-29-22-26-35(32-37)24-19-11-7-3)40(31-21-18-16-14-10-6-2)39(34-43-42)28-12-8-4;2*1-3-5-7-6-4-2;/h22-23,26-27,29-30,32-33H,5-21,24-25,28,31H2,1-4H3;2*1,3-7H2,2H3;/q;2*-1;+2
InChIKeyPUQRHQAFWRRKRR-UHFFFAOYSA-N
XLogP18.47
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.05
LogP ≤ 518.47
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-[3-(diazomethylidene)-1-(4-octylphenyl)-2-pentylhept-1-enyl]-3-pentylbenzene;methanidylbenzene;nickel(2+)
CID 87960636
1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
CID 87959089
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-dipentylphenyl)undec-1-enyl]benzene;bis(hexadecane);palladium(2+)
CID 87958974
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-(3,5-diethylphenyl)dec-1-enyl]-3,5-dipentylbenzene;bis(octacosane);palladium(2+)
CID 87958868
butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
CID 87958993
butane;1-[2-butyl-3-(diazomethylidene)-1-(2-hexacos-3-ynylphenyl)non-1-enyl]-3-hexylbenzene;palladium(2+)
CID 87958857
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-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)?
The IUPAC name of 1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+) (CID 87958962) is 1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+).
What is the SMILES notation for 1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)?
The canonical SMILES for 1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+) is CCCCCCCCC(C(=C=[N+]=[N-])CCCC)=C(c1cccc(CCCCC)c1)c1cccc(CCCCCCCC)c1.[CH2-]CCCCCC.[CH2-]CCCCCC.[Ni+2].
What is the InChIKey of 1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)?
The InChIKey is PUQRHQAFWRRKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2.2C7H15.Ni/c1-5-9-13-15-17-20-25-36-27-23-30-38(33-36)41(37-29-22-26-35(32-37)24-19-11-7-3)40(31-21-18-16-14-10-6-2)39(34-43-42)28-12-8-4;2*1-3-5-7-6-4-2;/h22-23,26-27,29-30,32-33H,5-21,24-25,28,31H2,1-4H3;2*1,3-7H2,2H3;/q;2*-1;+2.
What are the key properties of 1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+)?
1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+) has a molecular weight of 840.05 g/mol, XLogP of 18.47, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-diazohex-1-en-2-yl)-1-(3-octylphenyl)dec-1-enyl]-3-pentylbenzene;bis(heptane);nickel(2+) is sourced from PubChem (CID 87958962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).