carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)

C43H68N2Ni — CID 87818373

IUPACcarbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
SMILESCCCCCCCCc1cccc(C2=C(CCCCCC)C(CCCCC)=C(c3cccc(CCCCCC)c3)[N+]2=[N-])c1.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C41H62N2.2CH3.Ni/c1-5-9-13-16-17-20-25-35-27-23-29-37(33-35)41-39(31-21-15-11-7-3)38(30-18-12-8-4)40(43(41)42)36-28-22-26-34(32-36)24-19-14-10-6-2;;;/h22-23,26-29,32-33H,5-21,24-25,30-31H2,1-4H3;2*1H3;/q;2*-1;+2
InChIKeyLIBMCBMWHKUUGK-UHFFFAOYSA-N
MW671.72 g/mol
LogP14.33
Rot. Bonds23

About carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)

carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) (PubChem CID 87818373) has the molecular formula C43H68N2Ni and a molecular weight of 671.72 g/mol. Its IUPAC name is carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+).

Molecular Properties

Compound Namecarbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
PubChem CID87818373
Molecular FormulaC43H68N2Ni
Molecular Weight671.72 g/mol
Exact Mass670.47
IUPAC Namecarbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
SMILESCCCCCCCCc1cccc(C2=C(CCCCCC)C(CCCCC)=C(c3cccc(CCCCCC)c3)[N+]2=[N-])c1.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C41H62N2.2CH3.Ni/c1-5-9-13-16-17-20-25-35-27-23-29-37(33-35)41-39(31-21-15-11-7-3)38(30-18-12-8-4)40(43(41)42)36-28-22-26-34(32-36)24-19-14-10-6-2;;;/h22-23,26-29,32-33H,5-21,24-25,30-31H2,1-4H3;2*1H3;/q;2*-1;+2
InChIKeyLIBMCBMWHKUUGK-UHFFFAOYSA-N
XLogP14.33
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.72
LogP ≤ 514.33
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

[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
CID 87817989
[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
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438
[3-hexyl-2,5-bis(3-hexylphenyl)-4-octadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);propane
CID 87819733
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595
carbanide;[3-methyl-2,5-bis(3-octylphenyl)-4-undecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87820816
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
CID 87820397
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
CID 87822631
[4-butyl-2-(3-methylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818572
[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819638

Frequently Asked Questions

What is the IUPAC name of carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The IUPAC name of carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) (CID 87818373) is carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+).
What is the SMILES notation for carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The canonical SMILES for carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) is CCCCCCCCc1cccc(C2=C(CCCCCC)C(CCCCC)=C(c3cccc(CCCCCC)c3)[N+]2=[N-])c1.[CH3-].[CH3-].[Ni+2].
What is the InChIKey of carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
The InChIKey is LIBMCBMWHKUUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N2.2CH3.Ni/c1-5-9-13-16-17-20-25-35-27-23-29-37(33-35)41-39(31-21-15-11-7-3)38(30-18-12-8-4)40(43(41)42)36-28-22-26-34(32-36)24-19-14-10-6-2;;;/h22-23,26-29,32-33H,5-21,24-25,30-31H2,1-4H3;2*1H3;/q;2*-1;+2.
What are the key properties of carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)?
carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) has a molecular weight of 671.72 g/mol, XLogP of 14.33, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[4-hexyl-2-(3-hexylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+) is sourced from PubChem (CID 87818373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).