[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)

C67H108N2Ni — CID 87819322

IUPAC[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)
SMILESCCCCCCCCCCCCCCCCCCCC#CCCCc1ccccc1C1=C(CCCCCCCC)C(CCCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-].[H]/[C-]=C\CCC.[H]/[C-]=C\CCC.[Ni+2]
InChIInChI=1S/C57H90N2.2C5H9.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-43-51-44-38-39-46-53(51)57-55(48-37-34-16-14-10-6-2)54(47-35-11-7-3)56(59(57)58)52-45-40-42-50(49-52)41-12-8-4;2*1-3-5-4-2;/h38-40,42,44-46,49H,5-30,33-37,41,43,47-48H2,1-4H3;2*1,3H,4-5H2,2H3;/q;2*-1;+2
InChIKeyYQUWSVGHUWKOLA-UHFFFAOYSA-N
MW1000.31 g/mol
LogP22.45
Rot. Bonds40

About [2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)

[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene) (PubChem CID 87819322) has the molecular formula C67H108N2Ni and a molecular weight of 1000.31 g/mol. Its IUPAC name is [2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene).

Molecular Properties

Compound Name[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)
PubChem CID87819322
Molecular FormulaC67H108N2Ni
Molecular Weight1000.31 g/mol
Exact Mass998.79
IUPAC Name[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)
SMILESCCCCCCCCCCCCCCCCCCCC#CCCCc1ccccc1C1=C(CCCCCCCC)C(CCCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-].[H]/[C-]=C\CCC.[H]/[C-]=C\CCC.[Ni+2]
InChIInChI=1S/C57H90N2.2C5H9.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-43-51-44-38-39-46-53(51)57-55(48-37-34-16-14-10-6-2)54(47-35-11-7-3)56(59(57)58)52-45-40-42-50(49-52)41-12-8-4;2*1-3-5-4-2;/h38-40,42,44-46,49H,5-30,33-37,41,43,47-48H2,1-4H3;2*1,3H,4-5H2,2H3;/q;2*-1;+2
InChIKeyYQUWSVGHUWKOLA-UHFFFAOYSA-N
XLogP22.45
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.31
LogP ≤ 522.45
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

[3-butyl-2-(2-hexacos-3-ynylphenyl)-4-hexyl-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87822717
[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818357
[3,4-dibutyl-2,5-bis(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+);palladium
CID 173204464
[2-(3-butylphenyl)-5-(2-dodec-3-ynylphenyl)-3-henicos-1-ynyl-4-octylpyrrol-1-ium-1-ylidene]azanide
CID 87821827
[3-ethyl-2-(2-hex-4-enylphenyl)-5-(3-pentadecylphenyl)-4-tricosylpyrrol-1-ium-1-ylidene]azanide;palladium
CID 87821507
[5-(3-butylphenyl)-2-(2-nonacos-4-ynylphenyl)-3-pent-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87820730
[4-butyl-2-(3-butylphenyl)-5-(2-hept-3-ynylphenyl)-3-octadec-1-ynylpyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87818544
[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821341
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210

Frequently Asked Questions

What is the IUPAC name of [2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)?
The IUPAC name of [2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene) (CID 87819322) is [2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene).
What is the SMILES notation for [2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)?
The canonical SMILES for [2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene) is CCCCCCCCCCCCCCCCCCCC#CCCCc1ccccc1C1=C(CCCCCCCC)C(CCCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-].[H]/[C-]=C\CCC.[H]/[C-]=C\CCC.[Ni+2].
What is the InChIKey of [2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)?
The InChIKey is YQUWSVGHUWKOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H90N2.2C5H9.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-43-51-44-38-39-46-53(51)57-55(48-37-34-16-14-10-6-2)54(47-35-11-7-3)56(59(57)58)52-45-40-42-50(49-52)41-12-8-4;2*1-3-5-4-2;/h38-40,42,44-46,49H,5-30,33-37,41,43,47-48H2,1-4H3;2*1,3H,4-5H2,2H3;/q;2*-1;+2.
What are the key properties of [2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene)?
[2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene) has a molecular weight of 1000.31 g/mol, XLogP of 22.45, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butylphenyl)-4-octyl-3-pentyl-5-(2-tetracos-4-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pent-1-ene) is sourced from PubChem (CID 87819322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).