[3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane

C58H98N2Ni — CID 87819733

IUPAC[3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane
SMILESCCCCCCCCCCCCCCCCCCC1=C(c2cccc(CCCCCC)c2)[N+](=[N-])C(c2cccc(CCCCCC)c2)=C1CCCCCC.[CH2-]CC.[CH2-]CC.[Ni+2]
InChIInChI=1S/C52H84N2.2C3H7.Ni/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-27-28-32-42-50-49(41-31-16-12-8-4)51(47-39-33-37-45(43-47)35-29-14-10-6-2)54(53)52(50)48-40-34-38-46(44-48)36-30-15-11-7-3;2*1-3-2;/h33-34,37-40,43-44H,5-32,35-36,41-42H2,1-4H3;2*1,3H2,2H3;/q;2*-1;+2
InChIKeyOYYVRSKNQQWHEL-UHFFFAOYSA-N
MW882.13 g/mol
LogP20.18
Rot. Bonds34

About [3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane

[3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane (PubChem CID 87819733) has the molecular formula C58H98N2Ni and a molecular weight of 882.13 g/mol. Its IUPAC name is [3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane.

Molecular Properties

Compound Name[3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane
PubChem CID87819733
Molecular FormulaC58H98N2Ni
Molecular Weight882.13 g/mol
Exact Mass880.71
IUPAC Name[3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane
SMILESCCCCCCCCCCCCCCCCCCC1=C(c2cccc(CCCCCC)c2)[N+](=[N-])C(c2cccc(CCCCCC)c2)=C1CCCCCC.[CH2-]CC.[CH2-]CC.[Ni+2]
InChIInChI=1S/C52H84N2.2C3H7.Ni/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-27-28-32-42-50-49(41-31-16-12-8-4)51(47-39-33-37-45(43-47)35-29-14-10-6-2)54(53)52(50)48-40-34-38-46(44-48)36-30-15-11-7-3;2*1-3-2;/h33-34,37-40,43-44H,5-32,35-36,41-42H2,1-4H3;2*1,3H2,2H3;/q;2*-1;+2
InChIKeyOYYVRSKNQQWHEL-UHFFFAOYSA-N
XLogP20.18
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.13
LogP ≤ 520.18
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'}

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Related Compounds

carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818373
[2-(3-hexylphenyl)-3,4-dipentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819258
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87822631
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)
CID 87817556
butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+)
CID 87819737
[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(nonacosane);palladium(2+)
CID 87821992
[3-butyl-2,5-bis(3-butylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;bis(henicosane);palladium(2+)
CID 87821069
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820397

Frequently Asked Questions

What is the IUPAC name of [3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane?
The IUPAC name of [3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane (CID 87819733) is [3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane.
What is the SMILES notation for [3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane?
The canonical SMILES for [3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane is CCCCCCCCCCCCCCCCCCC1=C(c2cccc(CCCCCC)c2)[N+](=[N-])C(c2cccc(CCCCCC)c2)=C1CCCCCC.[CH2-]CC.[CH2-]CC.[Ni+2].
What is the InChIKey of [3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane?
The InChIKey is OYYVRSKNQQWHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84N2.2C3H7.Ni/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-27-28-32-42-50-49(41-31-16-12-8-4)51(47-39-33-37-45(43-47)35-29-14-10-6-2)54(53)52(50)48-40-34-38-46(44-48)36-30-15-11-7-3;2*1-3-2;/h33-34,37-40,43-44H,5-32,35-36,41-42H2,1-4H3;2*1,3H2,2H3;/q;2*-1;+2.
What are the key properties of [3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane?
[3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane has a molecular weight of 882.13 g/mol, XLogP of 20.18, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane is sourced from PubChem (CID 87819733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).