[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel

C33H46N2Ni — CID 87819830

IUPAC[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCCCCc1cccc(C2=C(CCCC)C=C(c3ccc(CCCCC)cc3)[N+]2=[N-])c1.[Ni]
InChIInChI=1S/C33H46N2.Ni/c1-4-7-10-11-12-14-17-28-18-15-20-30(25-28)33-31(19-9-6-3)26-32(35(33)34)29-23-21-27(22-24-29)16-13-8-5-2;/h15,18,20-26H,4-14,16-17,19H2,1-3H3;
InChIKeyIUWKCYCZTXVXRZ-UHFFFAOYSA-N
MW529.44 g/mol
LogP10.31
Rot. Bonds16

About [3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel

[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel (PubChem CID 87819830) has the molecular formula C33H46N2Ni and a molecular weight of 529.44 g/mol. Its IUPAC name is [3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel.

Molecular Properties

Compound Name[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
PubChem CID87819830
Molecular FormulaC33H46N2Ni
Molecular Weight529.44 g/mol
Exact Mass528.30
IUPAC Name[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCCCCc1cccc(C2=C(CCCC)C=C(c3ccc(CCCCC)cc3)[N+]2=[N-])c1.[Ni]
InChIInChI=1S/C33H46N2.Ni/c1-4-7-10-11-12-14-17-28-18-15-20-30(25-28)33-31(19-9-6-3)26-32(35(33)34)29-23-21-27(22-24-29)16-13-8-5-2;/h15,18,20-26H,4-14,16-17,19H2,1-3H3;
InChIKeyIUWKCYCZTXVXRZ-UHFFFAOYSA-N
XLogP10.31
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 510.31
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-octyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821056
[2-(3-butylphenyl)-3-hexyl-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;palladium(2+)
CID 87819332
bis(butan-1-ol);[3-butyl-2-(3-octylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
CID 87820612
[5-(3-butylphenyl)-3-hexyl-2-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818604
[3-butyl-5-(3-hexacosylphenyl)-2-(4-tetradecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87821452
[3-butyl-2-(3-butylphenyl)-5-(3-undecylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819880
[5-(3-butylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819604
[3-butyl-2,5-bis(3-hexacosylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819632
[2,5-bis(3-butylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817386
[2,5-bis(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87818631
ethane;nickel(2+);[2-(3-nonylphenyl)-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821147
[5-(3-ethylphenyl)-2-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87817909

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel?
The IUPAC name of [3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel (CID 87819830) is [3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel.
What is the SMILES notation for [3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel?
The canonical SMILES for [3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel is CCCCCCCCc1cccc(C2=C(CCCC)C=C(c3ccc(CCCCC)cc3)[N+]2=[N-])c1.[Ni].
What is the InChIKey of [3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel?
The InChIKey is IUWKCYCZTXVXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2.Ni/c1-4-7-10-11-12-14-17-28-18-15-20-30(25-28)33-31(19-9-6-3)26-32(35(33)34)29-23-21-27(22-24-29)16-13-8-5-2;/h15,18,20-26H,4-14,16-17,19H2,1-3H3;.
What are the key properties of [3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel?
[3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel has a molecular weight of 529.44 g/mol, XLogP of 10.31, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2-(3-octylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel is sourced from PubChem (CID 87819830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).