2-[3-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

C39H34N4OPd — CID 153448153

About 2-[3-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

2-[3-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153448153) has the molecular formula C39H34N4OPd and a molecular weight of 681.15 g/mol. Its IUPAC name is 2-[3-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-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-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153448153
• Molecular Formula: C39H34N4OPd
• Molecular Weight: 681.15 g/mol
• Exact Mass: 680.18
• IUPAC Name: 2-[3-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: Cc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(-c6ccc(C(C)(C)C)cc6)c5C)ccc4)ccc3c3ccccc32)c1.[Pd+2]
• InChI: InChI=1S/C39H34N4O.Pd/c1-25-20-21-40-37(22-25)42-35-13-8-7-12-33(35)34-19-18-32(24-36(34)42)44-31-11-9-10-30(23-31)43-27(3)38(26(2)41-43)28-14-16-29(17-15-28)39(4,5)6;/h7-22H,1-6H3;/q-2;+2
• InChIKey: LIMZQIMCVXBONG-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.15
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-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-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153448153) is 2-[3-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-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-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-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-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is Cc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(-c6ccc(C(C)(C)C)cc6)c5C)ccc4)ccc3c3ccccc32)c1.[Pd+2].

What is the InChIKey of 2-[3-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The InChIKey is LIMZQIMCVXBONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O.Pd/c1-25-20-21-40-37(22-25)42-35-13-8-7-12-33(35)34-19-18-32(24-36(34)42)44-31-11-9-10-30(23-31)43-27(3)38(26(2)41-43)28-14-16-29(17-15-28)39(4,5)6;/h7-22H,1-6H3;/q-2;+2.

What are the key properties of 2-[3-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

2-[3-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 681.15 g/mol, XLogP of 9.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-tert-butylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153448153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).