[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)

C68H118N2Ni — CID 87820137

IUPAC[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
SMILESCCCCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCC.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Ni+2]
InChIInChI=1S/C52H84N2.2C8H17.Ni/c1-9-17-25-26-27-28-36-50-49(35-24-16-8)51(45-37-41(29-18-10-2)47(33-22-14-6)42(38-45)30-19-11-3)54(53)52(50)46-39-43(31-20-12-4)48(34-23-15-7)44(40-46)32-21-13-5;2*1-3-5-7-8-6-4-2;/h37-40H,9-36H2,1-8H3;2*1,3-8H2,2H3;/q;2*-1;+2
InChIKeyHEHYCYMPIGPUPP-UHFFFAOYSA-N
MW1022.40 g/mol
LogP23.21
Rot. Bonds40

About [3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)

[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) (PubChem CID 87820137) has the molecular formula C68H118N2Ni and a molecular weight of 1022.40 g/mol. Its IUPAC name is [3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane).

Molecular Properties

Compound Name[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
PubChem CID87820137
Molecular FormulaC68H118N2Ni
Molecular Weight1022.40 g/mol
Exact Mass1020.86
IUPAC Name[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)
SMILESCCCCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCC.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Ni+2]
InChIInChI=1S/C52H84N2.2C8H17.Ni/c1-9-17-25-26-27-28-36-50-49(35-24-16-8)51(45-37-41(29-18-10-2)47(33-22-14-6)42(38-45)30-19-11-3)54(53)52(50)46-39-43(31-20-12-4)48(34-23-15-7)44(40-46)32-21-13-5;2*1-3-5-7-8-6-4-2;/h37-40H,9-36H2,1-8H3;2*1,3-8H2,2H3;/q;2*-1;+2
InChIKeyHEHYCYMPIGPUPP-UHFFFAOYSA-N
XLogP23.21
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.40
LogP ≤ 523.21
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

[3-butyl-4-hexyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(henicosane);nickel(2+)
CID 87818468
[3-butyl-4-pentyl-2,5-bis(4-pentyl-3,5-dipropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(icosane);nickel(2+)
CID 87818913
[3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+)
CID 87817289
[3-ethyl-4-icosyl-2,5-bis(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetracosane)
CID 87820243
[3,4-dioctyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-trihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87819484
[3-butyl-4-hexyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(hexacosane);nickel(2+)
CID 87817100
[3-octyl-2,5-bis(3,4,5-tributylphenyl)-4-tridecylpyrrol-1-ium-1-ylidene]azanide
CID 87818973
[3-butyl-4-pentyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818583
[3-butyl-4-hexyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
CID 87820647
[3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
CID 87819248
[3-butyl-2,5-bis(3,5-dibutyl-4-pentylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87822236
[4-butyl-3-octyl-2-(3,4,5-tributylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818416

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)?
The IUPAC name of [3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) (CID 87820137) is [3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane).
What is the SMILES notation for [3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)?
The canonical SMILES for [3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) is CCCCCCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCC.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Ni+2].
What is the InChIKey of [3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)?
The InChIKey is HEHYCYMPIGPUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84N2.2C8H17.Ni/c1-9-17-25-26-27-28-36-50-49(35-24-16-8)51(45-37-41(29-18-10-2)47(33-22-14-6)42(38-45)30-19-11-3)54(53)52(50)46-39-43(31-20-12-4)48(34-23-15-7)44(40-46)32-21-13-5;2*1-3-5-7-8-6-4-2;/h37-40H,9-36H2,1-8H3;2*1,3-8H2,2H3;/q;2*-1;+2.
What are the key properties of [3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane)?
[3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) has a molecular weight of 1022.40 g/mol, XLogP of 23.21, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-4-octyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octane) is sourced from PubChem (CID 87820137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).