[3-butyl-2,5-bis(4-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(prop-1-ene)

C33H44N2Pd — CID 87821480

About [3-butyl-2,5-bis(4-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(prop-1-ene)

[3-butyl-2,5-bis(4-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(prop-1-ene) (PubChem CID 87821480) has the molecular formula C33H44N2Pd and a molecular weight of 575.15 g/mol. Its IUPAC name is [3-butyl-2,5-bis(4-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(prop-1-ene).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(4-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(prop-1-ene)
• PubChem CID: 87821480
• Molecular Formula: C33H44N2Pd
• Molecular Weight: 575.15 g/mol
• Exact Mass: 574.25
• IUPAC Name: [3-butyl-2,5-bis(4-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(prop-1-ene)
• SMILES: C=C[CH2-].C=C[CH2-].CCCCCC1=C(c2ccc(C)cc2)[N+](=[N-])C(c2ccc(C)cc2)=C1CCCC.[Pd+2]
• InChI: InChI=1S/C27H34N2.2C3H5.Pd/c1-5-7-9-11-25-24(10-8-6-2)26(22-16-12-20(3)13-17-22)29(28)27(25)23-18-14-21(4)15-19-23;2*1-3-2;/h12-19H,5-11H2,1-4H3;2*3H,1-2H2;/q;2*-1;+2
• InChIKey: FIJOEDTWSZOESL-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 25.31 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.15
LogP ≤ 5	10.25
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': '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(4-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(prop-1-ene)?

The IUPAC name of [3-butyl-2,5-bis(4-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(prop-1-ene) (CID 87821480) is [3-butyl-2,5-bis(4-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(prop-1-ene).

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

The canonical SMILES for [3-butyl-2,5-bis(4-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(prop-1-ene) is C=C[CH2-].C=C[CH2-].CCCCCC1=C(c2ccc(C)cc2)[N+](=[N-])C(c2ccc(C)cc2)=C1CCCC.[Pd+2].

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

The InChIKey is FIJOEDTWSZOESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2.2C3H5.Pd/c1-5-7-9-11-25-24(10-8-6-2)26(22-16-12-20(3)13-17-22)29(28)27(25)23-18-14-21(4)15-19-23;2*1-3-2;/h12-19H,5-11H2,1-4H3;2*3H,1-2H2;/q;2*-1;+2.

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

[3-butyl-2,5-bis(4-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(prop-1-ene) has a molecular weight of 575.15 g/mol, XLogP of 10.25, 9 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(4-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(prop-1-ene) is sourced from PubChem (CID 87821480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).