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

C40H36N4OPtS — CID 153413688

About 2-[3-[4-(2,6-dimethyl-4-pentan-2-ylphenyl)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-dimethyl-4-pentan-2-ylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153413688) has the molecular formula C40H36N4OPtS and a molecular weight of 815.90 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dimethyl-4-pentan-2-ylphenyl)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-dimethyl-4-pentan-2-ylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153413688
• Molecular Formula: C40H36N4OPtS
• Molecular Weight: 815.90 g/mol
• Exact Mass: 815.23
• IUPAC Name: 2-[3-[4-(2,6-dimethyl-4-pentan-2-ylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCCC(C)c1cc(C)c(-c2cnn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(SC)ccn4)ccc3)c2)c(C)c1.[Pt+2]
• InChI: InChI=1S/C40H36N4OS.Pt/c1-6-10-26(2)29-19-27(3)40(28(4)20-29)30-24-42-43(25-30)31-11-9-12-32(21-31)45-33-15-16-36-35-13-7-8-14-37(35)44(38(36)22-33)39-23-34(46-5)17-18-41-39;/h7-9,11-20,23-26H,6,10H2,1-5H3;/q-2;+2
• InChIKey: AXPHSEYUIIKELS-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 44.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.90
LogP ≤ 5	10.66
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-dimethyl-4-pentan-2-ylphenyl)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-dimethyl-4-pentan-2-ylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 153413688) is 2-[3-[4-(2,6-dimethyl-4-pentan-2-ylphenyl)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-dimethyl-4-pentan-2-ylphenyl)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-dimethyl-4-pentan-2-ylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is CCCC(C)c1cc(C)c(-c2cnn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(SC)ccn4)ccc3)c2)c(C)c1.[Pt+2].

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

The InChIKey is AXPHSEYUIIKELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4OS.Pt/c1-6-10-26(2)29-19-27(3)40(28(4)20-29)30-24-42-43(25-30)31-11-9-12-32(21-31)45-33-15-16-36-35-13-7-8-14-37(35)44(38(36)22-33)39-23-34(46-5)17-18-41-39;/h7-9,11-20,23-26H,6,10H2,1-5H3;/q-2;+2.

What are the key properties of 2-[3-[4-(2,6-dimethyl-4-pentan-2-ylphenyl)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-dimethyl-4-pentan-2-ylphenyl)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 815.90 g/mol, XLogP of 10.66, 9 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-dimethyl-4-pentan-2-ylphenyl)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 153413688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).