2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

C42H40N4OPd — CID 153448199

About 2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153448199) has the molecular formula C42H40N4OPd and a molecular weight of 723.23 g/mol. Its IUPAC name is 2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

Molecular Properties

• Compound Name: 2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153448199
• Molecular Formula: C42H40N4OPd
• Molecular Weight: 723.23 g/mol
• Exact Mass: 722.22
• IUPAC Name: 2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: CCCCCCc1c(-c2ccccc2)c(C(C)C)nn1-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C)ccn2)ccc1.[Pd+2]
• InChI: InChI=1S/C42H40N4O.Pd/c1-5-6-7-11-21-38-41(31-15-9-8-10-16-31)42(29(2)3)44-46(38)32-17-14-18-33(27-32)47-34-22-23-36-35-19-12-13-20-37(35)45(39(36)28-34)40-26-30(4)24-25-43-40;/h8-10,12-20,22-26,29H,5-7,11,21H2,1-4H3;/q-2;+2
• InChIKey: VJYNIVXHBNVBJM-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.23
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The IUPAC name of 2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153448199) is 2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

What is the SMILES notation for 2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The canonical SMILES for 2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is CCCCCCc1c(-c2ccccc2)c(C(C)C)nn1-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C)ccn2)ccc1.[Pd+2].

What is the InChIKey of 2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The InChIKey is VJYNIVXHBNVBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O.Pd/c1-5-6-7-11-21-38-41(31-15-9-8-10-16-31)42(29(2)3)44-46(38)32-17-14-18-33(27-32)47-34-22-23-36-35-19-12-13-20-37(35)45(39(36)28-34)40-26-30(4)24-25-43-40;/h8-10,12-20,22-26,29H,5-7,11,21H2,1-4H3;/q-2;+2.

What are the key properties of 2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 723.23 g/mol, XLogP of 10.98, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-hexyl-4-phenyl-3-propan-2-ylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153448199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).