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

C41H38N4OPtS — CID 153412979

About 2-[3-[4-(2,6-dibutylphenyl)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-dibutylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153412979) has the molecular formula C41H38N4OPtS and a molecular weight of 829.93 g/mol. Its IUPAC name is 2-[3-[4-(2,6-dibutylphenyl)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-dibutylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153412979
• Molecular Formula: C41H38N4OPtS
• Molecular Weight: 829.93 g/mol
• Exact Mass: 829.24
• IUPAC Name: 2-[3-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCCCc1cccc(CCCC)c1-c1cnn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(SC)ccn3)ccc2)c1.[Pt+2]
• InChI: InChI=1S/C41H38N4OS.Pt/c1-4-6-12-29-14-10-15-30(13-7-5-2)41(29)31-27-43-44(28-31)32-16-11-17-33(24-32)46-34-20-21-37-36-18-8-9-19-38(36)45(39(37)25-34)40-26-35(47-3)22-23-42-40;/h8-11,14-23,26-28H,4-7,12-13H2,1-3H3;/q-2;+2
• InChIKey: YVZLJADFSBILNT-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 44.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.93
LogP ≤ 5	10.83
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-dibutylphenyl)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-dibutylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 153412979) is 2-[3-[4-(2,6-dibutylphenyl)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-dibutylphenyl)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-dibutylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is CCCCc1cccc(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-dibutylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methylsulfanyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is YVZLJADFSBILNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4OS.Pt/c1-4-6-12-29-14-10-15-30(13-7-5-2)41(29)31-27-43-44(28-31)32-16-11-17-33(24-32)46-34-20-21-37-36-18-8-9-19-38(36)45(39(37)25-34)40-26-35(47-3)22-23-42-40;/h8-11,14-23,26-28H,4-7,12-13H2,1-3H3;/q-2;+2.

What are the key properties of 2-[3-[4-(2,6-dibutylphenyl)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-dibutylphenyl)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 829.93 g/mol, XLogP of 10.83, 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-dibutylphenyl)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 153412979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).