9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+)

C66H98N2O8Pd — CID 173148974

About 9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+)

9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+) (PubChem CID 173148974) has the molecular formula C66H98N2O8Pd and a molecular weight of 1153.94 g/mol. Its IUPAC name is 9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+).

Molecular Properties

• Compound Name: 9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+)
• PubChem CID: 173148974
• Molecular Formula: C66H98N2O8Pd
• Molecular Weight: 1153.94 g/mol
• Exact Mass: 1152.64
• IUPAC Name: 9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+)
• SMILES: CCCCCCCCC(=N\c1cc(CCC)cc(CCC)c1)/C(CCCCCCCC)=N/c1cc(CCC)cc(CCC)c1.CCCCCc1ccc(O)c([O-])c1C(=O)O.CCCCCc1ccc(O)c([O-])c1C(=O)O.[Pd+2]
• InChI: InChI=1S/C42H68N2.2C12H16O4.Pd/c1-7-13-15-17-19-21-27-41(43-39-31-35(23-9-3)29-36(32-39)24-10-4)42(28-22-20-18-16-14-8-2)44-40-33-37(25-11-5)30-38(34-40)26-12-6;2*1-2-3-4-5-8-6-7-9(13)11(14)10(8)12(15)16;/h29-34H,7-28H2,1-6H3;2*6-7,13-14H,2-5H2,1H3,(H,15,16);/q;;;+2/p-2/b43-41+,44-42+
• InChIKey: VOCBWLKMWIMYGD-NHBKGLTJSA-L
• XLogP: 17.63
• TPSA: 185.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.94
LogP ≤ 5	17.63
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+)?

The IUPAC name of 9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+) (CID 173148974) is 9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+).

What is the SMILES notation for 9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+)?

The canonical SMILES for 9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+) is CCCCCCCCC(=N\c1cc(CCC)cc(CCC)c1)/C(CCCCCCCC)=N/c1cc(CCC)cc(CCC)c1.CCCCCc1ccc(O)c([O-])c1C(=O)O.CCCCCc1ccc(O)c([O-])c1C(=O)O.[Pd+2].

What is the InChIKey of 9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+)?

The InChIKey is VOCBWLKMWIMYGD-NHBKGLTJSA-L. The full InChI is InChI=1S/C42H68N2.2C12H16O4.Pd/c1-7-13-15-17-19-21-27-41(43-39-31-35(23-9-3)29-36(32-39)24-10-4)42(28-22-20-18-16-14-8-2)44-40-33-37(25-11-5)30-38(34-40)26-12-6;2*1-2-3-4-5-8-6-7-9(13)11(14)10(8)12(15)16;/h29-34H,7-28H2,1-6H3;2*6-7,13-14H,2-5H2,1H3,(H,15,16);/q;;;+2/p-2/b43-41+,44-42+;;;.

What are the key properties of 9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+)?

9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+) has a molecular weight of 1153.94 g/mol, XLogP of 17.63, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,10-N-bis(3,5-dipropylphenyl)octadecane-9,10-diimine;bis(2-carboxy-6-hydroxy-3-pentylphenolate);palladium(2+) is sourced from PubChem (CID 173148974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).