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

C39H34N4OPtS — CID 153413566

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

2-[3-[4-(4-butyl-2,6-dimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153413566) has the molecular formula C39H34N4OPtS and a molecular weight of 801.87 g/mol. Its IUPAC name is 2-[3-[4-(4-butyl-2,6-dimethylphenyl)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-(4-butyl-2,6-dimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153413566
• Molecular Formula: C39H34N4OPtS
• Molecular Weight: 801.87 g/mol
• Exact Mass: 801.21
• IUPAC Name: 2-[3-[4-(4-butyl-2,6-dimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCCCc1cc(C)c(-c2cnn(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(SC)ccn4)ccc3)c2)c(C)c1.[Pt+2]
• InChI: InChI=1S/C39H34N4OS.Pt/c1-5-6-10-28-19-26(2)39(27(3)20-28)29-24-41-42(25-29)30-11-9-12-31(21-30)44-32-15-16-35-34-13-7-8-14-36(34)43(37(35)22-32)38-23-33(45-4)17-18-40-38;/h7-9,11-20,23-25H,5-6,10H2,1-4H3;/q-2;+2
• InChIKey: ZMPQXPOFHRZMQP-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 44.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.87
LogP ≤ 5	10.10
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-(4-butyl-2,6-dimethylphenyl)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-(4-butyl-2,6-dimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 153413566) is 2-[3-[4-(4-butyl-2,6-dimethylphenyl)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-(4-butyl-2,6-dimethylphenyl)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-(4-butyl-2,6-dimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is CCCCc1cc(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-(4-butyl-2,6-dimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is ZMPQXPOFHRZMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4OS.Pt/c1-5-6-10-28-19-26(2)39(27(3)20-28)29-24-41-42(25-29)30-11-9-12-31(21-30)44-32-15-16-35-34-13-7-8-14-36(34)43(37(35)22-32)38-23-33(45-4)17-18-40-38;/h7-9,11-20,23-25H,5-6,10H2,1-4H3;/q-2;+2.

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

2-[3-[4-(4-butyl-2,6-dimethylphenyl)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 801.87 g/mol, XLogP of 10.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-butyl-2,6-dimethylphenyl)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 153413566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).