2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+)

C53H72N2O8Pd — CID 173149164

About 2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+)

2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+) (PubChem CID 173149164) has the molecular formula C53H72N2O8Pd and a molecular weight of 971.58 g/mol. Its IUPAC name is 2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+).

Molecular Properties

• Compound Name: 2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+)
• PubChem CID: 173149164
• Molecular Formula: C53H72N2O8Pd
• Molecular Weight: 971.58 g/mol
• Exact Mass: 970.43
• IUPAC Name: 2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+)
• SMILES: CCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(C)=N/c1ccc(CCC)c(CCC)c1.CCCCc1ccc(O)c([O-])c1C(=O)O.CCCCc1ccc(O)c([O-])c1C(=O)O.[Pd+2]
• InChI: InChI=1S/C31H46N2.2C11H14O4.Pd/c1-7-12-17-31(33-30-21-19-26(14-9-3)28(23-30)16-11-5)24(6)32-29-20-18-25(13-8-2)27(22-29)15-10-4;2*1-2-3-4-7-5-6-8(12)10(13)9(7)11(14)15;/h18-23H,7-17H2,1-6H3;2*5-6,12-13H,2-4H2,1H3,(H,14,15);/q;;;+2/p-2/b32-24+,33-31+
• InChIKey: VKQLPUVAFAHCDU-JCPSONDISA-L
• XLogP: 12.56
• TPSA: 185.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.58
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+)?

The IUPAC name of 2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+) (CID 173149164) is 2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+).

What is the SMILES notation for 2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+)?

The canonical SMILES for 2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+) is CCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(C)=N/c1ccc(CCC)c(CCC)c1.CCCCc1ccc(O)c([O-])c1C(=O)O.CCCCc1ccc(O)c([O-])c1C(=O)O.[Pd+2].

What is the InChIKey of 2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+)?

The InChIKey is VKQLPUVAFAHCDU-JCPSONDISA-L. The full InChI is InChI=1S/C31H46N2.2C11H14O4.Pd/c1-7-12-17-31(33-30-21-19-26(14-9-3)28(23-30)16-11-5)24(6)32-29-20-18-25(13-8-2)27(22-29)15-10-4;2*1-2-3-4-7-5-6-8(12)10(13)9(7)11(14)15;/h18-23H,7-17H2,1-6H3;2*5-6,12-13H,2-4H2,1H3,(H,14,15);/q;;;+2/p-2/b32-24+,33-31+;;;.

What are the key properties of 2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+)?

2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+) has a molecular weight of 971.58 g/mol, XLogP of 12.56, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,3-N-bis(3,4-dipropylphenyl)heptane-2,3-diimine;bis(3-butyl-2-carboxy-6-hydroxyphenolate);palladium(2+) is sourced from PubChem (CID 173149164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).