2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

C42H40N4OPtS — CID 153416056

About 2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153416056) has the molecular formula C42H40N4OPtS and a molecular weight of 843.95 g/mol. Its IUPAC name is 2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153416056
• Molecular Formula: C42H40N4OPtS
• Molecular Weight: 843.95 g/mol
• Exact Mass: 843.26
• IUPAC Name: 2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCc1cc(SC)cc(CC)c1-c1c(CC)nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C)ccn3)ccc2)c1CC.[Pt+2]
• InChI: InChI=1S/C42H40N4OS.Pt/c1-7-28-23-33(48-6)24-29(8-2)41(28)42-36(9-3)44-46(37(42)10-4)30-14-13-15-31(25-30)47-32-18-19-35-34-16-11-12-17-38(34)45(39(35)26-32)40-22-27(5)20-21-43-40;/h11-24H,7-10H2,1-6H3;/q-2;+2
• InChIKey: PXFQYTWRLUBUBE-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 44.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.95
LogP ≤ 5	10.70
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-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 153416056) is 2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

What is the SMILES notation for 2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The canonical SMILES for 2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is CCc1cc(SC)cc(CC)c1-c1c(CC)nn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C)ccn3)ccc2)c1CC.[Pt+2].

What is the InChIKey of 2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is PXFQYTWRLUBUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4OS.Pt/c1-7-28-23-33(48-6)24-29(8-2)41(28)42-36(9-3)44-46(37(42)10-4)30-14-13-15-31(25-30)47-32-18-19-35-34-16-11-12-17-38(34)45(39(35)26-32)40-22-27(5)20-21-43-40;/h11-24H,7-10H2,1-6H3;/q-2;+2.

What are the key properties of 2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

2-[3-[4-(2,6-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 843.95 g/mol, XLogP of 10.70, 10 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-diethyl-4-methylsulfanylphenyl)-3,5-diethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153416056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).