[3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel

C82H134N2Ni — CID 87820913

IUPAC[3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCCCCC=CC1=C(c2ccccc2CCC(CC#CCCCCCCCCCCCCCCC)CCCCC)[N+](=[N-])C(c2ccccc2CCC(CC#CCCCCCCCCCCCCCCC)CCCCC)=C1CCCC.[Ni]
InChIInChI=1S/C82H134N2.Ni/c1-7-13-19-22-25-28-30-32-34-36-38-40-42-44-47-52-61-73(59-50-16-10-4)69-71-75-63-55-57-66-77(75)81-79(65-18-12-6)80(68-54-49-46-27-24-21-15-9-3)82(84(81)83)78-67-58-56-64-76(78)72-70-74(60-51-17-11-5)62-53-48-45-43-41-39-37-35-33-31-29-26-23-20-14-8-2;/h54-58,63-64,66-68,73-74H,7-46,49-51,59-62,65,69-72H2,1-6H3;
InChIKeyQFHZISQWXUYPLR-UHFFFAOYSA-N
MW1206.68 g/mol
LogP27.36
Rot. Bonds55

About [3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel

[3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel (PubChem CID 87820913) has the molecular formula C82H134N2Ni and a molecular weight of 1206.68 g/mol. Its IUPAC name is [3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel.

Molecular Properties

Compound Name[3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel
PubChem CID87820913
Molecular FormulaC82H134N2Ni
Molecular Weight1206.68 g/mol
Exact Mass1204.99
IUPAC Name[3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCCCCC=CC1=C(c2ccccc2CCC(CC#CCCCCCCCCCCCCCCC)CCCCC)[N+](=[N-])C(c2ccccc2CCC(CC#CCCCCCCCCCCCCCCC)CCCCC)=C1CCCC.[Ni]
InChIInChI=1S/C82H134N2.Ni/c1-7-13-19-22-25-28-30-32-34-36-38-40-42-44-47-52-61-73(59-50-16-10-4)69-71-75-63-55-57-66-77(75)81-79(65-18-12-6)80(68-54-49-46-27-24-21-15-9-3)82(84(81)83)78-67-58-56-64-76(78)72-70-74(60-51-17-11-5)62-53-48-45-43-41-39-37-35-33-31-29-26-23-20-14-8-2;/h54-58,63-64,66-68,73-74H,7-46,49-51,59-62,65,69-72H2,1-6H3;
InChIKeyQFHZISQWXUYPLR-UHFFFAOYSA-N
XLogP27.36
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds55
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.68
LogP ≤ 527.36
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-butyl-4-octyl-2,5-bis[2-(3-pentylheptacos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide
CID 87818038
[3-butyl-2,5-bis[2-(3-butyldocos-5-enyl)phenyl]-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium;phenol
CID 87822641
[2,5-bis(2-hept-3-enylphenyl)-3-pentyl-4-undec-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87820696
[3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;palladium
CID 87819336
[3-butyl-2,5-bis[2-(3,5-dibutyltetracos-4-enyl)phenyl]-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87819337
[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821341
[3-butyl-2,5-bis(2-octacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;dichloronickel
CID 87820053
[3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87822738
[3-butyl-4-methyl-2,5-bis(2-tetracos-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
CID 87819646
[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818357
benzene;[3-butyl-2,5-bis(2-dec-3-enylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87822032
[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822717

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel?
The IUPAC name of [3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel (CID 87820913) is [3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel.
What is the SMILES notation for [3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel?
The canonical SMILES for [3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel is CCCCCCCCC=CC1=C(c2ccccc2CCC(CC#CCCCCCCCCCCCCCCC)CCCCC)[N+](=[N-])C(c2ccccc2CCC(CC#CCCCCCCCCCCCCCCC)CCCCC)=C1CCCC.[Ni].
What is the InChIKey of [3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel?
The InChIKey is QFHZISQWXUYPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H134N2.Ni/c1-7-13-19-22-25-28-30-32-34-36-38-40-42-44-47-52-61-73(59-50-16-10-4)69-71-75-63-55-57-66-77(75)81-79(65-18-12-6)80(68-54-49-46-27-24-21-15-9-3)82(84(81)83)78-67-58-56-64-76(78)72-70-74(60-51-17-11-5)62-53-48-45-43-41-39-37-35-33-31-29-26-23-20-14-8-2;/h54-58,63-64,66-68,73-74H,7-46,49-51,59-62,65,69-72H2,1-6H3;.
What are the key properties of [3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel?
[3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel has a molecular weight of 1206.68 g/mol, XLogP of 27.36, 55 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-4-dec-1-enyl-2,5-bis[2-(3-pentylhenicos-5-ynyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel is sourced from PubChem (CID 87820913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).