[3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)

C44H70N2Ni — CID 87816948

About [3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)

[3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) (PubChem CID 87816948) has the molecular formula C44H70N2Ni and a molecular weight of 685.75 g/mol. Its IUPAC name is [3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+).

Molecular Properties

• Compound Name: [3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
• PubChem CID: 87816948
• Molecular Formula: C44H70N2Ni
• Molecular Weight: 685.75 g/mol
• Exact Mass: 684.49
• IUPAC Name: [3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
• SMILES: CCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCC.[CH2-]C.[CH2-]C.[Ni+2]
• InChI: InChI=1S/C40H60N2.2C2H5.Ni/c1-7-13-19-31-25-32(20-14-8-2)28-35(27-31)39-37(23-17-11-5)38(24-18-12-6)40(42(39)41)36-29-33(21-15-9-3)26-34(30-36)22-16-10-4;2*1-2;/h25-30H,7-24H2,1-6H3;2*1H2,2H3;/q;2*-1;+2
• InChIKey: VOKUKVPTGOPXGF-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 25.31 Ų
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.75
LogP ≤ 5	14.29
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The IUPAC name of [3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) (CID 87816948) is [3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+).

What is the SMILES notation for [3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The canonical SMILES for [3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) is CCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCC.[CH2-]C.[CH2-]C.[Ni+2].

What is the InChIKey of [3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The InChIKey is VOKUKVPTGOPXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2.2C2H5.Ni/c1-7-13-19-31-25-32(20-14-8-2)28-35(27-31)39-37(23-17-11-5)38(24-18-12-6)40(42(39)41)36-29-33(21-15-9-3)26-34(30-36)22-16-10-4;2*1-2;/h25-30H,7-24H2,1-6H3;2*1H2,2H3;/q;2*-1;+2.

What are the key properties of [3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

[3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) has a molecular weight of 685.75 g/mol, XLogP of 14.29, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dibutyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) is sourced from PubChem (CID 87816948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).