1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel

C34H48N2Ni — CID 87959089

IUPAC1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
SMILESCCCCCC(C(=C=[N+]=[N-])CCCC)=C(c1ccc(CCCC)cc1)c1cccc(CCCCC)c1.[Ni]
InChIInChI=1S/C34H48N2.Ni/c1-5-9-13-17-29-18-15-20-31(26-29)34(30-24-22-28(23-25-30)16-11-7-3)33(21-14-10-6-2)32(27-36-35)19-12-8-4;/h15,18,20,22-26H,5-14,16-17,19,21H2,1-4H3;
InChIKeyYBTXTJFGOKWPPG-UHFFFAOYSA-N
MW543.47 g/mol
LogP10.16
Rot. Bonds17

About 1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel

1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel (PubChem CID 87959089) has the molecular formula C34H48N2Ni and a molecular weight of 543.47 g/mol. Its IUPAC name is 1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel.

Molecular Properties

Compound Name1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
PubChem CID87959089
Molecular FormulaC34H48N2Ni
Molecular Weight543.47 g/mol
Exact Mass542.32
IUPAC Name1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel
SMILESCCCCCC(C(=C=[N+]=[N-])CCCC)=C(c1ccc(CCCC)cc1)c1cccc(CCCCC)c1.[Ni]
InChIInChI=1S/C34H48N2.Ni/c1-5-9-13-17-29-18-15-20-31(26-29)34(30-24-22-28(23-25-30)16-11-7-3)33(21-14-10-6-2)32(27-36-35)19-12-8-4;/h15,18,20,22-26H,5-14,16-17,19,21H2,1-4H3;
InChIKeyYBTXTJFGOKWPPG-UHFFFAOYSA-N
XLogP10.16
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 510.16
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': '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-3-[3-(diazomethylidene)-1-(4-hexylphenyl)-2-pentylhept-1-enyl]benzene;ethanol;nickel
CID 87959663
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
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
butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
CID 87958993
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-[3-(diazomethylidene)-1-(3-pentylphenyl)-2-prop-1-ynylhept-1-enyl]-4-pentylbenzene;bis(dimethylazanide);nickel(2+)
CID 87959870

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel?
The IUPAC name of 1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel (CID 87959089) is 1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel.
What is the SMILES notation for 1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel?
The canonical SMILES for 1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel is CCCCCC(C(=C=[N+]=[N-])CCCC)=C(c1ccc(CCCC)cc1)c1cccc(CCCCC)c1.[Ni].
What is the InChIKey of 1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel?
The InChIKey is YBTXTJFGOKWPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2.Ni/c1-5-9-13-17-29-18-15-20-31(26-29)34(30-24-22-28(23-25-30)16-11-7-3)33(21-14-10-6-2)32(27-36-35)19-12-8-4;/h15,18,20,22-26H,5-14,16-17,19,21H2,1-4H3;.
What are the key properties of 1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel?
1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel has a molecular weight of 543.47 g/mol, XLogP of 10.16, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[3-(diazomethylidene)-2-pentyl-1-(3-pentylphenyl)hept-1-enyl]benzene;nickel is sourced from PubChem (CID 87959089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).