2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)

C49H51F3N4OPd — CID 153448139

IUPAC2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)
SMILESCC(C)(C)c1ccc(-c2c(C(C)(C)C)nn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(F)(F)F)ccn4)cc(C(C)(C)C)c3)c2C(C)(C)C)cc1.[Pd+2]
InChIInChI=1S/C49H51F3N4O.Pd/c1-45(2,3)31-19-17-30(18-20-31)42-43(47(7,8)9)54-56(44(42)48(10,11)12)34-25-33(46(4,5)6)26-36(28-34)57-35-21-22-38-37-15-13-14-16-39(37)55(40(38)29-35)41-27-32(23-24-53-41)49(50,51)52;/h13-27H,1-12H3;/q-2;+2
InChIKeyUTMWIPWREIDGAW-UHFFFAOYSA-N
MW875.39 g/mol
LogP13.63
Rot. Bonds5

About 2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)

2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153448139) has the molecular formula C49H51F3N4OPd and a molecular weight of 875.39 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+).

Molecular Properties

Compound Name2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)
PubChem CID153448139
Molecular FormulaC49H51F3N4OPd
Molecular Weight875.39 g/mol
Exact Mass874.30
IUPAC Name2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)
SMILESCC(C)(C)c1ccc(-c2c(C(C)(C)C)nn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(F)(F)F)ccn4)cc(C(C)(C)C)c3)c2C(C)(C)C)cc1.[Pd+2]
InChIInChI=1S/C49H51F3N4O.Pd/c1-45(2,3)31-19-17-30(18-20-31)42-43(47(7,8)9)54-56(44(42)48(10,11)12)34-25-33(46(4,5)6)26-36(28-34)57-35-21-22-38-37-15-13-14-16-39(37)55(40(38)29-35)41-27-32(23-24-53-41)49(50,51)52;/h13-27H,1-12H3;/q-2;+2
InChIKeyUTMWIPWREIDGAW-UHFFFAOYSA-N
XLogP13.63
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.39
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)?
The IUPAC name of 2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) (CID 153448139) is 2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+).
What is the SMILES notation for 2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)?
The canonical SMILES for 2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) is CC(C)(C)c1ccc(-c2c(C(C)(C)C)nn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(F)(F)F)ccn4)cc(C(C)(C)C)c3)c2C(C)(C)C)cc1.[Pd+2].
What is the InChIKey of 2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)?
The InChIKey is UTMWIPWREIDGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51F3N4O.Pd/c1-45(2,3)31-19-17-30(18-20-31)42-43(47(7,8)9)54-56(44(42)48(10,11)12)34-25-33(46(4,5)6)26-36(28-34)57-35-21-22-38-37-15-13-14-16-39(37)55(40(38)29-35)41-27-32(23-24-53-41)49(50,51)52;/h13-27H,1-12H3;/q-2;+2.
What are the key properties of 2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+)?
2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 875.39 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[3,5-ditert-butyl-4-(4-tert-butylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153448139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).