[3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)

C97H172N2Ni — CID 87822164

IUPAC[3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
SMILESCCCCC#CC1=C(c2ccc(CCCCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1C.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C39H54N2.2C29H59.Ni/c1-5-8-11-14-16-18-21-33-24-28-35(29-25-33)38-32(4)37(23-20-13-10-7-3)39(41(38)40)36-30-26-34(27-31-36)22-19-17-15-12-9-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h24-31H,5-19,21-22H2,1-4H3;2*1,3-29H2,2H3;/q;2*-1;+2
InChIKeyRKSZDZYAIKYANP-UHFFFAOYSA-N
MW1425.15 g/mol
LogP34.62
Rot. Bonds70

About [3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)

[3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) (PubChem CID 87822164) has the molecular formula C97H172N2Ni and a molecular weight of 1425.15 g/mol. Its IUPAC name is [3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane).

Molecular Properties

Compound Name[3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
PubChem CID87822164
Molecular FormulaC97H172N2Ni
Molecular Weight1425.15 g/mol
Exact Mass1423.29
IUPAC Name[3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)
SMILESCCCCC#CC1=C(c2ccc(CCCCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1C.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C39H54N2.2C29H59.Ni/c1-5-8-11-14-16-18-21-33-24-28-35(29-25-33)38-32(4)37(23-20-13-10-7-3)39(41(38)40)36-30-26-34(27-31-36)22-19-17-15-12-9-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h24-31H,5-19,21-22H2,1-4H3;2*1,3-29H2,2H3;/q;2*-1;+2
InChIKeyRKSZDZYAIKYANP-UHFFFAOYSA-N
XLogP34.62
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds70
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001425.15
LogP ≤ 534.62
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-butylphenyl)-5-(3-dodecylphenyl)-3-hexacos-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
CID 87821544
[3-ethyl-2,5-bis(4-hexylphenyl)-4-pentadec-1-ynylpyrrol-1-ium-1-ylidene]azanide
CID 87820586
[4-butyl-2-(4-butylphenyl)-3-octacos-1-ynyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822126
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)
CID 87821216
[3,4-dibutyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87821849
[3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
CID 87821068
[2,5-bis(3-butylphenyl)-3-heptadec-1-ynyl-4-methylpyrrol-1-ium-1-ylidene]azanide
CID 87818763
[2-(3-butylphenyl)-4-but-1-ynyl-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexane);nickel(2+)
CID 87821185
[3-butyl-2-(4-butylphenyl)-4-methyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821563
[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87820765
[3-butyl-4-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
CID 87822682
carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818758

Frequently Asked Questions

What is the IUPAC name of [3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)?
The IUPAC name of [3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) (CID 87822164) is [3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane).
What is the SMILES notation for [3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)?
The canonical SMILES for [3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) is CCCCC#CC1=C(c2ccc(CCCCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1C.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].
What is the InChIKey of [3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)?
The InChIKey is RKSZDZYAIKYANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N2.2C29H59.Ni/c1-5-8-11-14-16-18-21-33-24-28-35(29-25-33)38-32(4)37(23-20-13-10-7-3)39(41(38)40)36-30-26-34(27-31-36)22-19-17-15-12-9-6-2;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h24-31H,5-19,21-22H2,1-4H3;2*1,3-29H2,2H3;/q;2*-1;+2.
What are the key properties of [3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane)?
[3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) has a molecular weight of 1425.15 g/mol, XLogP of 34.62, 70 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hex-1-ynyl-4-methyl-2,5-bis(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonacosane) is sourced from PubChem (CID 87822164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).