2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

C42H40N4OPtS — CID 153413666

About 2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153413666) has the molecular formula C42H40N4OPtS and a molecular weight of 843.95 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153413666
• Molecular Formula: C42H40N4OPtS
• Molecular Weight: 843.95 g/mol
• Exact Mass: 843.26
• IUPAC Name: 2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCCCc1cc(C)cc(CCCC)c1-c1cnn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(SC)ccn3)ccc2)c1.[Pt+2]
• InChI: InChI=1S/C42H40N4OS.Pt/c1-5-7-12-30-22-29(3)23-31(13-8-6-2)42(30)32-27-44-45(28-32)33-14-11-15-34(24-33)47-35-18-19-38-37-16-9-10-17-39(37)46(40(38)25-35)41-26-36(48-4)20-21-43-41;/h9-11,14-23,26-28H,5-8,12-13H2,1-4H3;/q-2;+2
• InChIKey: MQYXODMJCLFMBE-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 44.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.95
LogP ≤ 5	11.14
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-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 153413666) is 2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

What is the SMILES notation for 2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The canonical SMILES for 2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is CCCCc1cc(C)cc(CCCC)c1-c1cnn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(SC)ccn3)ccc2)c1.[Pt+2].

What is the InChIKey of 2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is MQYXODMJCLFMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4OS.Pt/c1-5-7-12-30-22-29(3)23-31(13-8-6-2)42(30)32-27-44-45(28-32)33-14-11-15-34(24-33)47-35-18-19-38-37-16-9-10-17-39(37)46(40(38)25-35)41-26-36(48-4)20-21-43-41;/h9-11,14-23,26-28H,5-8,12-13H2,1-4H3;/q-2;+2.

What are the key properties of 2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

2-[3-[4-(2,6-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 843.95 g/mol, XLogP of 11.14, 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-dibutyl-4-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153413666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).