[2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)

C61H102N2Ni — CID 87820991

IUPAC[2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
SMILESCCCC=CC1=C(c2cc(CCCC)cc(CCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCC)c2)=C1CCCCCCCCCCCCCCCCCCCC.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C59H96N2.2CH3.Ni/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37-43-57-56(42-36-16-10-4)58(54-46-50(38-17-11-5)44-52(48-54)40-34-14-8-2)61(60)59(57)55-47-51(39-18-12-6)45-53(49-55)41-35-15-9-3;;;/h36,42,44-49H,7-35,37-41,43H2,1-6H3;2*1H3;/q;2*-1;+2
InChIKeyFKSXGWQIGYRXJE-UHFFFAOYSA-N
MW922.19 g/mol
LogP20.69
Rot. Bonds38

About [2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)

[2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) (PubChem CID 87820991) has the molecular formula C61H102N2Ni and a molecular weight of 922.19 g/mol. Its IUPAC name is [2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+).

Molecular Properties

Compound Name[2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
PubChem CID87820991
Molecular FormulaC61H102N2Ni
Molecular Weight922.19 g/mol
Exact Mass920.74
IUPAC Name[2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
SMILESCCCC=CC1=C(c2cc(CCCC)cc(CCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCC)c2)=C1CCCCCCCCCCCCCCCCCCCC.[CH3-].[CH3-].[Ni+2]
InChIInChI=1S/C59H96N2.2CH3.Ni/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37-43-57-56(42-36-16-10-4)58(54-46-50(38-17-11-5)44-52(48-54)40-34-14-8-2)61(60)59(57)55-47-51(39-18-12-6)45-53(49-55)41-35-15-9-3;;;/h36,42,44-49H,7-35,37-41,43H2,1-6H3;2*1H3;/q;2*-1;+2
InChIKeyFKSXGWQIGYRXJE-UHFFFAOYSA-N
XLogP20.69
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.19
LogP ≤ 520.69
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'}

Analyze [2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,5-bis(3,5-dipentylphenyl)-3-heptacos-1-enyl-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87817851
[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dioctylphenyl)-4-heptadec-1-enylpyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)
CID 87820479
[2,5-bis(3,5-dioctylphenyl)-3-docos-1-enyl-4-octylpyrrol-1-ium-1-ylidene]azanide;[3-butyl-2,5-bis(3,5-dipentylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;methanol;nickel;palladium
CID 173204809
[3-but-1-enyl-2,5-bis(3-butyl-5-hexylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-yne)
CID 87816983
[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87821347
[4-butyl-3-hex-1-enyl-2-(3-hexylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821844
[3-butyl-2-(3-butylphenyl)-4-non-1-enyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820433
[4-butyl-2-(3-butylphenyl)-3-hexadec-1-enyl-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819090
[3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide
CID 87817304
[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide
CID 87817044
[3-butyl-2,5-bis(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide
CID 87819932
[3-butyl-2,5-bis(3-butyl-5-octylphenyl)-4-decylpyrrol-1-ium-1-ylidene]azanide
CID 87818515

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?
The IUPAC name of [2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) (CID 87820991) is [2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+).
What is the SMILES notation for [2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?
The canonical SMILES for [2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) is CCCC=CC1=C(c2cc(CCCC)cc(CCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCCC)c2)=C1CCCCCCCCCCCCCCCCCCCC.[CH3-].[CH3-].[Ni+2].
What is the InChIKey of [2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?
The InChIKey is FKSXGWQIGYRXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H96N2.2CH3.Ni/c1-7-13-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-37-43-57-56(42-36-16-10-4)58(54-46-50(38-17-11-5)44-52(48-54)40-34-14-8-2)61(60)59(57)55-47-51(39-18-12-6)45-53(49-55)41-35-15-9-3;;;/h36,42,44-49H,7-35,37-41,43H2,1-6H3;2*1H3;/q;2*-1;+2.
What are the key properties of [2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?
[2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) has a molecular weight of 922.19 g/mol, XLogP of 20.69, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(3-butyl-5-pentylphenyl)-3-icosyl-4-pent-1-enylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) is sourced from PubChem (CID 87820991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).