[3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel

C33H46N2Ni — CID 87823505

IUPAC[3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCc1ccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])cc1.[Ni]
InChIInChI=1S/C33H46N2.Ni/c1-5-9-13-16-26-21-23-28(24-22-26)32-30(19-11-7-3)31(20-12-8-4)33(35(32)34)29-18-14-17-27(25-29)15-10-6-2;/h14,17-18,21-25H,5-13,15-16,19-20H2,1-4H3;
InChIKeyRGYLTINJDNBZEJ-UHFFFAOYSA-N
MW529.44 g/mol
LogP10.31
Rot. Bonds15

About [3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel

[3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel (PubChem CID 87823505) has the molecular formula C33H46N2Ni and a molecular weight of 529.44 g/mol. Its IUPAC name is [3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel.

Molecular Properties

Compound Name[3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
PubChem CID87823505
Molecular FormulaC33H46N2Ni
Molecular Weight529.44 g/mol
Exact Mass528.30
IUPAC Name[3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
SMILESCCCCCc1ccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])cc1.[Ni]
InChIInChI=1S/C33H46N2.Ni/c1-5-9-13-16-26-21-23-28(24-22-26)32-30(19-11-7-3)31(20-12-8-4)33(35(32)34)29-18-14-17-27(25-29)15-10-6-2;/h14,17-18,21-25H,5-13,15-16,19-20H2,1-4H3;
InChIKeyRGYLTINJDNBZEJ-UHFFFAOYSA-N
XLogP10.31
TPSA25.31 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
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'}

Analyze [3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel 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

[4-butyl-2-(4-butylphenyl)-5-(3-octylphenyl)-3-pentacosylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87821700
[4-butyl-2-(4-butylphenyl)-5-(3-hexylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87819638
[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide
CID 87819812
[3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817936
[2-(4-butylphenyl)-4-hexyl-5-(3-octylphenyl)-3-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87823453
[4-butyl-2-(4-butylphenyl)-3-ethyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818456
[4-butyl-3-ethyl-2-(3-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87819726
[3-butyl-2-(3-butylphenyl)-4-pentyl-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820595
[2-(3-butylphenyl)-5-(3-henicosylphenyl)-3-octyl-4-pentylpyrrol-1-ium-1-ylidene]azanide
CID 87821210
[3,4-dibutyl-2-(3-butylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87817989
[3,4-dibutyl-2-(3-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87818737
[3-butyl-4-hexyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
CID 87820438

Frequently Asked Questions

What is the IUPAC name of [3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel?
The IUPAC name of [3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel (CID 87823505) is [3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel.
What is the SMILES notation for [3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel?
The canonical SMILES for [3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel is CCCCCc1ccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])cc1.[Ni].
What is the InChIKey of [3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel?
The InChIKey is RGYLTINJDNBZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2.Ni/c1-5-9-13-16-26-21-23-28(24-22-26)32-30(19-11-7-3)31(20-12-8-4)33(35(32)34)29-18-14-17-27(25-29)15-10-6-2;/h14,17-18,21-25H,5-13,15-16,19-20H2,1-4H3;.
What are the key properties of [3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel?
[3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel has a molecular weight of 529.44 g/mol, XLogP of 10.31, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dibutyl-2-(3-butylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel is sourced from PubChem (CID 87823505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).