[3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel

C32H46N2Ni-2 — CID 173166658

About [3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel

[3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel (PubChem CID 173166658) has the molecular formula C32H46N2Ni-2 and a molecular weight of 517.43 g/mol. Its IUPAC name is [3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel.

Molecular Properties

• Compound Name: [3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel
• PubChem CID: 173166658
• Molecular Formula: C32H46N2Ni-2
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.30
• IUPAC Name: [3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel
• SMILES: CCCCCc1ccc(C2=C(CC)C(CCCC)=C(c3ccc(CCCCC)cc3)[N+]2=[N-])cc1.[H-].[H-].[Ni]
• InChI: InChI=1S/C32H44N2.Ni.2H/c1-5-9-12-14-25-17-21-27(22-18-25)31-29(8-4)30(16-11-7-3)32(34(31)33)28-23-19-26(20-24-28)15-13-10-6-2;;;/h17-24H,5-16H2,1-4H3;;;/q;;2*-1
• InChIKey: QCBFNVYNAFEVQW-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 25.31 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel?

The IUPAC name of [3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel (CID 173166658) is [3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel.

What is the SMILES notation for [3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel?

The canonical SMILES for [3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel is CCCCCc1ccc(C2=C(CC)C(CCCC)=C(c3ccc(CCCCC)cc3)[N+]2=[N-])cc1.[H-].[H-].[Ni].

What is the InChIKey of [3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel?

The InChIKey is QCBFNVYNAFEVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2.Ni.2H/c1-5-9-12-14-25-17-21-27(22-18-25)31-29(8-4)30(16-11-7-3)32(34(31)33)28-23-19-26(20-24-28)15-13-10-6-2;;;/h17-24H,5-16H2,1-4H3;;;/q;;2*-1.

What are the key properties of [3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel?

[3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel has a molecular weight of 517.43 g/mol, XLogP of 10.14, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-ethyl-2,5-bis(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;hydride;nickel is sourced from PubChem (CID 173166658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).