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

C42H40N4OPt — CID 153412851

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

2-[3-[4-(2-butyl-6-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153412851) has the molecular formula C42H40N4OPt and a molecular weight of 811.89 g/mol. Its IUPAC name is 2-[3-[4-(2-butyl-6-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 2-[3-[4-(2-butyl-6-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153412851
• Molecular Formula: C42H40N4OPt
• Molecular Weight: 811.89 g/mol
• Exact Mass: 811.29
• IUPAC Name: 2-[3-[4-(2-butyl-6-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCCCc1cccc(C)c1-c1cnn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(CCC(C)C)ccn3)ccc2)c1.[Pt+2]
• InChI: InChI=1S/C42H40N4O.Pt/c1-5-6-12-32-13-9-11-30(4)42(32)33-27-44-45(28-33)34-14-10-15-35(25-34)47-36-20-21-38-37-16-7-8-17-39(37)46(40(38)26-36)41-24-31(22-23-43-41)19-18-29(2)3;/h7-11,13-17,20-24,27-29H,5-6,12,18-19H2,1-4H3;/q-2;+2
• InChIKey: CBFOQTWIYPLHMA-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.89
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[3-[4-(2-butyl-6-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) (CID 153412851) is 2-[3-[4-(2-butyl-6-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+).

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

The canonical SMILES for 2-[3-[4-(2-butyl-6-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) is CCCCc1cccc(C)c1-c1cnn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(CCC(C)C)ccn3)ccc2)c1.[Pt+2].

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

The InChIKey is CBFOQTWIYPLHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O.Pt/c1-5-6-12-32-13-9-11-30(4)42(32)33-27-44-45(28-33)34-14-10-15-35(25-34)47-36-20-21-38-37-16-7-8-17-39(37)46(40(38)26-36)41-24-31(22-23-43-41)19-18-29(2)3;/h7-11,13-17,20-24,27-29H,5-6,12,18-19H2,1-4H3;/q-2;+2.

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

2-[3-[4-(2-butyl-6-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 811.89 g/mol, XLogP of 10.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-butyl-6-methylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-[4-(3-methylbutyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153412851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).