[3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)

C75H132N2Ni — CID 87817117

IUPAC[3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
SMILESCCCCCCCCc1cc(CCCCC)cc(C2=C(CC)C(CCCCC)=C(c3cc(CCCCC)cc(CCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCC.[CH2-]CCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C49H78N2.2C13H27.Ni/c1-7-13-18-20-22-27-31-42-34-40(29-24-15-9-3)36-44(37-42)48-46(12-6)47(33-26-17-11-5)49(51(48)50)45-38-41(30-25-16-10-4)35-43(39-45)32-28-23-21-19-14-8-2;2*1-3-5-7-9-11-13-12-10-8-6-4-2;/h34-39H,7-33H2,1-6H3;2*1,3-13H2,2H3;/q;2*-1;+2
InChIKeySKNGYIIWZBZTJQ-UHFFFAOYSA-N
MW1120.59 g/mol
LogP26.38
Rot. Bonds49

About [3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)

[3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane) (PubChem CID 87817117) has the molecular formula C75H132N2Ni and a molecular weight of 1120.59 g/mol. Its IUPAC name is [3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane).

Molecular Properties

Compound Name[3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
PubChem CID87817117
Molecular FormulaC75H132N2Ni
Molecular Weight1120.59 g/mol
Exact Mass1118.97
IUPAC Name[3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)
SMILESCCCCCCCCc1cc(CCCCC)cc(C2=C(CC)C(CCCCC)=C(c3cc(CCCCC)cc(CCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCC.[CH2-]CCCCCCCCCCCC.[Ni+2]
InChIInChI=1S/C49H78N2.2C13H27.Ni/c1-7-13-18-20-22-27-31-42-34-40(29-24-15-9-3)36-44(37-42)48-46(12-6)47(33-26-17-11-5)49(51(48)50)45-38-41(30-25-16-10-4)35-43(39-45)32-28-23-21-19-14-8-2;2*1-3-5-7-9-11-13-12-10-8-6-4-2;/h34-39H,7-33H2,1-6H3;2*1,3-13H2,2H3;/q;2*-1;+2
InChIKeySKNGYIIWZBZTJQ-UHFFFAOYSA-N
XLogP26.38
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds49
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.59
LogP ≤ 526.38
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-2-(3,5-dihexylphenyl)-5-(3,5-dioctylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
CID 87820670
butane;[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dipentylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87821344
[2,5-bis(3,5-dibutylphenyl)-3,4-dihexylpyrrol-1-ium-1-ylidene]azanide;butane;nickel(2+)
CID 87821070
butane;[3-butyl-2,5-bis(3,5-dibutylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;nickel(2+)
CID 87817527
[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87822914
[3-butyl-2,5-bis(3,5-dihexylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide
CID 87819713
[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
CID 87821347
[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
[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-hexylpyrrol-1-ium-1-ylidene]azanide;bis(hexadecane);nickel(2+)
CID 87820281
[2,5-bis(3-butyl-5-pentylphenyl)-3-hexyl-4-methylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tetradecane)
CID 87817827

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)?
The IUPAC name of [3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane) (CID 87817117) is [3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane).
What is the SMILES notation for [3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)?
The canonical SMILES for [3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane) is CCCCCCCCc1cc(CCCCC)cc(C2=C(CC)C(CCCCC)=C(c3cc(CCCCC)cc(CCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCC.[CH2-]CCCCCCCCCCCC.[Ni+2].
What is the InChIKey of [3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)?
The InChIKey is SKNGYIIWZBZTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78N2.2C13H27.Ni/c1-7-13-18-20-22-27-31-42-34-40(29-24-15-9-3)36-44(37-42)48-46(12-6)47(33-26-17-11-5)49(51(48)50)45-38-41(30-25-16-10-4)35-43(39-45)32-28-23-21-19-14-8-2;2*1-3-5-7-9-11-13-12-10-8-6-4-2;/h34-39H,7-33H2,1-6H3;2*1,3-13H2,2H3;/q;2*-1;+2.
What are the key properties of [3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane)?
[3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane) has a molecular weight of 1120.59 g/mol, XLogP of 26.38, 49 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-2,5-bis(3-octyl-5-pentylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(tridecane) is sourced from PubChem (CID 87817117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).