bis(butan-1-ol);[3-butyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel

C40H64N2NiO2 — CID 87821748

About bis(butan-1-ol);[3-butyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel

bis(butan-1-ol);[3-butyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel (PubChem CID 87821748) has the molecular formula C40H64N2NiO2 and a molecular weight of 663.66 g/mol. Its IUPAC name is bis(butan-1-ol);[3-butyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel.

Molecular Properties

• Compound Name: bis(butan-1-ol);[3-butyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
• PubChem CID: 87821748
• Molecular Formula: C40H64N2NiO2
• Molecular Weight: 663.66 g/mol
• Exact Mass: 662.43
• IUPAC Name: bis(butan-1-ol);[3-butyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel
• SMILES: CCCCC1=C(c2cc(CC)c(CC)c(CC)c2)[N+](=[N-])C(c2cc(CC)c(CC)c(CC)c2)=C1.CCCCO.CCCCO.[Ni]
• InChI: InChI=1S/C32H44N2.2C4H10O.Ni/c1-8-15-16-26-21-31(27-17-22(9-2)29(13-6)23(10-3)18-27)34(33)32(26)28-19-24(11-4)30(14-7)25(12-5)20-28;2*1-2-3-4-5;/h17-21H,8-16H2,1-7H3;2*5H,2-4H2,1H3
• InChIKey: VWNPDMKFEMTSPR-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 65.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.66
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of bis(butan-1-ol);[3-butyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel (CID 87821748) is bis(butan-1-ol);[3-butyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel.

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

The canonical SMILES for bis(butan-1-ol);[3-butyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel is CCCCC1=C(c2cc(CC)c(CC)c(CC)c2)[N+](=[N-])C(c2cc(CC)c(CC)c(CC)c2)=C1.CCCCO.CCCCO.[Ni].

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

The InChIKey is VWNPDMKFEMTSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2.2C4H10O.Ni/c1-8-15-16-26-21-31(27-17-22(9-2)29(13-6)23(10-3)18-27)34(33)32(26)28-19-24(11-4)30(14-7)25(12-5)20-28;2*1-2-3-4-5;/h17-21H,8-16H2,1-7H3;2*5H,2-4H2,1H3;.

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

bis(butan-1-ol);[3-butyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel has a molecular weight of 663.66 g/mol, XLogP of 10.61, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(butan-1-ol);[3-butyl-2,5-bis(3,4,5-triethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel is sourced from PubChem (CID 87821748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).