[3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+)

C72H122N2Ni — CID 87818235

IUPAC[3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+)
SMILESCCCCCCC1=C(c2ccc(CC)cc2)[N+](=[N-])C(c2ccc(CC)cc2)=C1CCCC.[H]/[C-]=C\CCCCCCCCCCCCCCCCCCC.[H]/[C-]=C\CCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C30H40N2.2C21H41.Ni/c1-5-9-11-12-14-28-27(13-10-6-2)29(25-19-15-23(7-3)16-20-25)32(31)30(28)26-21-17-24(8-4)18-22-26;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;/h15-22H,5-14H2,1-4H3;2*1,3H,4-21H2,2H3;/q;2*-1;+2
InChIKeyOFIKYKMHQKRLSJ-UHFFFAOYSA-N
MW1074.47 g/mol
LogP25.17
Rot. Bonds48

About [3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+)

[3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+) (PubChem CID 87818235) has the molecular formula C72H122N2Ni and a molecular weight of 1074.47 g/mol. Its IUPAC name is [3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+).

Molecular Properties

Compound Name[3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+)
PubChem CID87818235
Molecular FormulaC72H122N2Ni
Molecular Weight1074.47 g/mol
Exact Mass1072.90
IUPAC Name[3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+)
SMILESCCCCCCC1=C(c2ccc(CC)cc2)[N+](=[N-])C(c2ccc(CC)cc2)=C1CCCC.[H]/[C-]=C\CCCCCCCCCCCCCCCCCCC.[H]/[C-]=C\CCCCCCCCCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C30H40N2.2C21H41.Ni/c1-5-9-11-12-14-28-27(13-10-6-2)29(25-19-15-23(7-3)16-20-25)32(31)30(28)26-21-17-24(8-4)18-22-26;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;/h15-22H,5-14H2,1-4H3;2*1,3H,4-21H2,2H3;/q;2*-1;+2
InChIKeyOFIKYKMHQKRLSJ-UHFFFAOYSA-N
XLogP25.17
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds48
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.47
LogP ≤ 525.17
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;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87818758
[2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819343
[2-(4-butylphenyl)-4-hexyl-5-(4-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87816978
[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821217
[3-octyl-2,5-bis(4-octylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87820765
[3-butyl-2,5-bis(4-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
CID 87821068
[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-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87817304
[3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel
CID 173166658
[2,5-bis(4-methylphenyl)-3-octyl-4-pentadecylpyrrol-1-ium-1-ylidene]azanide
CID 87821096
[4-butyl-2-(4-butylphenyl)-3-tetracos-1-enyl-5-(4-tricosylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptane);nickel(2+)
CID 87818983

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+)?
The IUPAC name of [3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+) (CID 87818235) is [3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+).
What is the SMILES notation for [3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+)?
The canonical SMILES for [3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+) is CCCCCCC1=C(c2ccc(CC)cc2)[N+](=[N-])C(c2ccc(CC)cc2)=C1CCCC.[H]/[C-]=C\CCCCCCCCCCCCCCCCCCC.[H]/[C-]=C\CCCCCCCCCCCCCCCCCCC.[Ni+2].
What is the InChIKey of [3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+)?
The InChIKey is OFIKYKMHQKRLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2.2C21H41.Ni/c1-5-9-11-12-14-28-27(13-10-6-2)29(25-19-15-23(7-3)16-20-25)32(31)30(28)26-21-17-24(8-4)18-22-26;2*1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;/h15-22H,5-14H2,1-4H3;2*1,3H,4-21H2,2H3;/q;2*-1;+2.
What are the key properties of [3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+)?
[3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+) has a molecular weight of 1074.47 g/mol, XLogP of 25.17, 48 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2,5-bis(4-ethylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(henicos-1-ene);nickel(2+) is sourced from PubChem (CID 87818235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).