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

C49H35F3N4OPd — CID 153448311

About 2-[3-[4-(4-tert-butylphenyl)-3,5-diphenylpyrazol-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)-3,5-diphenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153448311) has the molecular formula C49H35F3N4OPd and a molecular weight of 859.26 g/mol. Its IUPAC name is 2-[3-[4-(4-tert-butylphenyl)-3,5-diphenylpyrazol-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)-3,5-diphenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153448311
• Molecular Formula: C49H35F3N4OPd
• Molecular Weight: 859.26 g/mol
• Exact Mass: 858.18
• IUPAC Name: 2-[3-[4-(4-tert-butylphenyl)-3,5-diphenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)
• SMILES: CC(C)(C)c1ccc(-c2c(-c3ccccc3)nn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(F)(F)F)ccn4)ccc3)c2-c2ccccc2)cc1.[Pd+2]
• InChI: InChI=1S/C49H35F3N4O.Pd/c1-48(2,3)35-23-21-32(22-24-35)45-46(33-13-6-4-7-14-33)54-56(47(45)34-15-8-5-9-16-34)37-17-12-18-38(30-37)57-39-25-26-41-40-19-10-11-20-42(40)55(43(41)31-39)44-29-36(27-28-53-44)49(50,51)52;/h4-29H,1-3H3;/q-2;+2
• InChIKey: SIZKGKORDWKFPN-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.26
LogP ≤ 5	13.07
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-diphenylpyrazol-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)-3,5-diphenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) (CID 153448311) is 2-[3-[4-(4-tert-butylphenyl)-3,5-diphenylpyrazol-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)-3,5-diphenylpyrazol-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)-3,5-diphenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) is CC(C)(C)c1ccc(-c2c(-c3ccccc3)nn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(F)(F)F)ccn4)ccc3)c2-c2ccccc2)cc1.[Pd+2].

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

The InChIKey is SIZKGKORDWKFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35F3N4O.Pd/c1-48(2,3)35-23-21-32(22-24-35)45-46(33-13-6-4-7-14-33)54-56(47(45)34-15-8-5-9-16-34)37-17-12-18-38(30-37)57-39-25-26-41-40-19-10-11-20-42(40)55(43(41)31-39)44-29-36(27-28-53-44)49(50,51)52;/h4-29H,1-3H3;/q-2;+2.

What are the key properties of 2-[3-[4-(4-tert-butylphenyl)-3,5-diphenylpyrazol-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)-3,5-diphenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 859.26 g/mol, XLogP of 13.07, 7 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-diphenylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153448311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).