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

C56H96N2NiO2 — CID 87823361

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

[3-butyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol) (PubChem CID 87823361) has the molecular formula C56H96N2NiO2 and a molecular weight of 888.09 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)
• PubChem CID: 87823361
• Molecular Formula: C56H96N2NiO2
• Molecular Weight: 888.09 g/mol
• Exact Mass: 886.68
• IUPAC Name: [3-butyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)
• SMILES: CCCCCc1cc(C2=CC(CCCC)=C(c3cc(CCCCC)c(CCCCC)c(CCCCC)c3)[N+]2=[N-])cc(CCCCC)c1CCCCC.CCCO.CCCO.[Ni]
• InChI: InChI=1S/C50H80N2.2C3H8O.Ni/c1-8-15-22-29-40-35-45(36-41(30-23-16-9-2)47(40)33-26-19-12-5)49-39-44(28-21-14-7)50(52(49)51)46-37-42(31-24-17-10-3)48(34-27-20-13-6)43(38-46)32-25-18-11-4;2*1-2-3-4;/h35-39H,8-34H2,1-7H3;2*4H,2-3H2,1H3
• InChIKey: PUFPEWZHJGVLHP-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 65.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.09
LogP ≤ 5	16.85
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': '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-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol)?

The IUPAC name of [3-butyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol) (CID 87823361) is [3-butyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol).

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

The canonical SMILES for [3-butyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol) is CCCCCc1cc(C2=CC(CCCC)=C(c3cc(CCCCC)c(CCCCC)c(CCCCC)c3)[N+]2=[N-])cc(CCCCC)c1CCCCC.CCCO.CCCO.[Ni].

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

The InChIKey is PUFPEWZHJGVLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80N2.2C3H8O.Ni/c1-8-15-22-29-40-35-45(36-41(30-23-16-9-2)47(40)33-26-19-12-5)49-39-44(28-21-14-7)50(52(49)51)46-37-42(31-24-17-10-3)48(34-27-20-13-6)43(38-46)32-25-18-11-4;2*1-2-3-4;/h35-39H,8-34H2,1-7H3;2*4H,2-3H2,1H3;.

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

[3-butyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol) has a molecular weight of 888.09 g/mol, XLogP of 16.85, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2,5-bis(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel;bis(propan-1-ol) is sourced from PubChem (CID 87823361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).