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

C39H31F3N4O2Pd — CID 153448084

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

2-[3-[4-(4-tert-butylphenyl)-5-methoxy-3-methylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153448084) has the molecular formula C39H31F3N4O2Pd and a molecular weight of 751.12 g/mol. Its IUPAC name is 2-[3-[4-(4-tert-butylphenyl)-5-methoxy-3-methylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+).

Molecular Properties

• Compound Name: 2-[3-[4-(4-tert-butylphenyl)-5-methoxy-3-methylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153448084
• Molecular Formula: C39H31F3N4O2Pd
• Molecular Weight: 751.12 g/mol
• Exact Mass: 750.14
• IUPAC Name: 2-[3-[4-(4-tert-butylphenyl)-5-methoxy-3-methylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)
• SMILES: COc1c(-c2ccc(C(C)(C)C)cc2)c(C)nn1-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(F)(F)F)ccn2)ccc1.[Pd+2]
• InChI: InChI=1S/C39H31F3N4O2.Pd/c1-24-36(25-13-15-26(16-14-25)38(2,3)4)37(47-5)46(44-24)28-9-8-10-29(22-28)48-30-17-18-32-31-11-6-7-12-33(31)45(34(32)23-30)35-21-27(19-20-43-35)39(40,41)42;/h6-21H,1-5H3;/q-2;+2
• InChIKey: MMFKQCYYPBNZJO-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.12
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-methoxy-3-methylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)?

The IUPAC name of 2-[3-[4-(4-tert-butylphenyl)-5-methoxy-3-methylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) (CID 153448084) is 2-[3-[4-(4-tert-butylphenyl)-5-methoxy-3-methylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+).

What is the SMILES notation for 2-[3-[4-(4-tert-butylphenyl)-5-methoxy-3-methylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)?

The canonical SMILES for 2-[3-[4-(4-tert-butylphenyl)-5-methoxy-3-methylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) is COc1c(-c2ccc(C(C)(C)C)cc2)c(C)nn1-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(F)(F)F)ccn2)ccc1.[Pd+2].

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

The InChIKey is MMFKQCYYPBNZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F3N4O2.Pd/c1-24-36(25-13-15-26(16-14-25)38(2,3)4)37(47-5)46(44-24)28-9-8-10-29(22-28)48-30-17-18-32-31-11-6-7-12-33(31)45(34(32)23-30)35-21-27(19-20-43-35)39(40,41)42;/h6-21H,1-5H3;/q-2;+2.

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

2-[3-[4-(4-tert-butylphenyl)-5-methoxy-3-methylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 751.12 g/mol, XLogP of 10.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-tert-butylphenyl)-5-methoxy-3-methylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153448084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).