[3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+)

C64H110N2Pd — CID 87817289

About [3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+)

[3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+) (PubChem CID 87817289) has the molecular formula C64H110N2Pd and a molecular weight of 1014.02 g/mol. Its IUPAC name is [3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+).

Molecular Properties

• Compound Name: [3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+)
• PubChem CID: 87817289
• Molecular Formula: C64H110N2Pd
• Molecular Weight: 1014.02 g/mol
• Exact Mass: 1012.77
• IUPAC Name: [3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+)
• SMILES: CCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCC.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Pd+2]
• InChI: InChI=1S/C48H76N2.2C8H17.Pd/c1-9-17-25-37-33-41(34-38(26-18-10-2)43(37)29-21-13-5)47-45(31-23-15-7)46(32-24-16-8)48(50(47)49)42-35-39(27-19-11-3)44(30-22-14-6)40(36-42)28-20-12-4;2*1-3-5-7-8-6-4-2;/h33-36H,9-32H2,1-8H3;2*1,3-8H2,2H3;/q;2*-1;+2
• InChIKey: GNTADVDCVGMVIK-UHFFFAOYSA-N
• XLogP: 21.65
• TPSA: 25.31 Ų
• Rotatable Bonds: 36
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.02
LogP ≤ 5	21.65
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 [3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+)?

The IUPAC name of [3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+) (CID 87817289) is [3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+).

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

The canonical SMILES for [3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+) is CCCCC1=C(c2cc(CCCC)c(CCCC)c(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)c(CCCC)c(CCCC)c2)=C1CCCC.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Pd+2].

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

The InChIKey is GNTADVDCVGMVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76N2.2C8H17.Pd/c1-9-17-25-37-33-41(34-38(26-18-10-2)43(37)29-21-13-5)47-45(31-23-15-7)46(32-24-16-8)48(50(47)49)42-35-39(27-19-11-3)44(30-22-14-6)40(36-42)28-20-12-4;2*1-3-5-7-8-6-4-2;/h33-36H,9-32H2,1-8H3;2*1,3-8H2,2H3;/q;2*-1;+2.

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

[3,4-dibutyl-2,5-bis(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+) has a molecular weight of 1014.02 g/mol, XLogP of 21.65, 36 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(3,4,5-tributylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(octane);palladium(2+) is sourced from PubChem (CID 87817289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).