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

C48H48N4O2Pd — CID 153443027

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

2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (PubChem CID 153443027) has the molecular formula C48H48N4O2Pd and a molecular weight of 819.36 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylbenzene-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-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• PubChem CID: 153443027
• Molecular Formula: C48H48N4O2Pd
• Molecular Weight: 819.36 g/mol
• Exact Mass: 818.28
• IUPAC Name: 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
• SMILES: COc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(-c6c(C7CCCCC7)cccc6C6CCCCC6)c5C)cc(C)c4)ccc3c3ccccc32)c1.[Pd+2]
• InChI: InChI=1S/C48H48N4O2.Pd/c1-31-26-36(52-33(3)47(32(2)50-52)48-40(34-14-7-5-8-15-34)19-13-20-41(48)35-16-9-6-10-17-35)28-39(27-31)54-38-22-23-43-42-18-11-12-21-44(42)51(45(43)29-38)46-30-37(53-4)24-25-49-46;/h11-13,18-27,30,34-35H,5-10,14-17H2,1-4H3;/q-2;+2
• InChIKey: AVYOBUHYNSWAEL-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.36
LogP ≤ 5	12.45
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-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylbenzene-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-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) (CID 153443027) is 2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylbenzene-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-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylbenzene-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-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is COc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(-c6c(C7CCCCC7)cccc6C6CCCCC6)c5C)cc(C)c4)ccc3c3ccccc32)c1.[Pd+2].

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

The InChIKey is AVYOBUHYNSWAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N4O2.Pd/c1-31-26-36(52-33(3)47(32(2)50-52)48-40(34-14-7-5-8-15-34)19-13-20-41(48)35-16-9-6-10-17-35)28-39(27-31)54-38-22-23-43-42-18-11-12-21-44(42)51(45(43)29-38)46-30-37(53-4)24-25-49-46;/h11-13,18-27,30,34-35H,5-10,14-17H2,1-4H3;/q-2;+2.

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

2-[3-[4-(2,6-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) has a molecular weight of 819.36 g/mol, XLogP of 12.45, 8 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-dicyclohexylphenyl)-3,5-dimethylpyrazol-1-yl]-5-methylbenzene-2-id-1-yl]oxy-9-(4-methoxy-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+) is sourced from PubChem (CID 153443027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).