2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

C44H44N4O2Pd — CID 153442684

About 2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)

2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153442684) has the molecular formula C44H44N4O2Pd and a molecular weight of 767.28 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

Molecular Properties

• Compound Name: 2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153442684
• Molecular Formula: C44H44N4O2Pd
• Molecular Weight: 767.28 g/mol
• Exact Mass: 766.25
• IUPAC Name: 2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: CCCc1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(OC)ccn2)[c-]c(-n2nc(CCC)c(-c3c(C)cccc3C)c2CCC)c1.[Pd+2]
• InChI: InChI=1S/C44H44N4O2.Pd/c1-7-13-31-24-32(48-40(15-9-3)44(38(46-48)14-8-2)43-29(4)16-12-17-30(43)5)26-35(25-31)50-34-20-21-37-36-18-10-11-19-39(36)47(41(37)27-34)42-28-33(49-6)22-23-45-42;/h10-12,16-25,28H,7-9,13-15H2,1-6H3;/q-2;+2
• InChIKey: GXWXOHBHEUBZRL-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.28
LogP ≤ 5	10.90
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-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The IUPAC name of 2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153442684) is 2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+).

What is the SMILES notation for 2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The canonical SMILES for 2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is CCCc1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(OC)ccn2)[c-]c(-n2nc(CCC)c(-c3c(C)cccc3C)c2CCC)c1.[Pd+2].

What is the InChIKey of 2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

The InChIKey is GXWXOHBHEUBZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O2.Pd/c1-7-13-31-24-32(48-40(15-9-3)44(38(46-48)14-8-2)43-29(4)16-12-17-30(43)5)26-35(25-31)50-34-20-21-37-36-18-10-11-19-39(36)47(41(37)27-34)42-28-33(49-6)22-23-45-42;/h10-12,16-25,28H,7-9,13-15H2,1-6H3;/q-2;+2.

What are the key properties of 2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)?

2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 767.28 g/mol, XLogP of 10.90, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2,6-dimethylphenyl)-3,5-dipropylpyrazol-1-yl]-5-propylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153442684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).