[3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene)

C36H50N2Ni — CID 87818271

About [3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene)

[3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene) (PubChem CID 87818271) has the molecular formula C36H50N2Ni and a molecular weight of 569.50 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene)
• PubChem CID: 87818271
• Molecular Formula: C36H50N2Ni
• Molecular Weight: 569.50 g/mol
• Exact Mass: 568.33
• IUPAC Name: [3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene)
• SMILES: C=C[CH2-].C=C[CH2-].CCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CC.[Ni+2]
• InChI: InChI=1S/C30H40N2.2C3H5.Ni/c1-5-9-14-23-16-12-18-25(21-23)29-27(8-4)28(20-11-7-3)30(32(29)31)26-19-13-17-24(22-26)15-10-6-2;2*1-3-2;/h12-13,16-19,21-22H,5-11,14-15,20H2,1-4H3;2*3H,1-2H2;/q;2*-1;+2
• InChIKey: HWHHJUPPADRLIO-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 25.31 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.50
LogP ≤ 5	11.15
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-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene)?

The IUPAC name of [3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene) (CID 87818271) is [3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene).

What is the SMILES notation for [3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene)?

The canonical SMILES for [3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene) is C=C[CH2-].C=C[CH2-].CCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CC.[Ni+2].

What is the InChIKey of [3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene)?

The InChIKey is HWHHJUPPADRLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2.2C3H5.Ni/c1-5-9-14-23-16-12-18-25(21-23)29-27(8-4)28(20-11-7-3)30(32(29)31)26-19-13-17-24(22-26)15-10-6-2;2*1-3-2;/h12-13,16-19,21-22H,5-11,14-15,20H2,1-4H3;2*3H,1-2H2;/q;2*-1;+2.

What are the key properties of [3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene)?

[3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene) has a molecular weight of 569.50 g/mol, XLogP of 11.15, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2,5-bis(3-butylphenyl)-4-ethylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(prop-1-ene) is sourced from PubChem (CID 87818271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).