2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)

C44H44N4OPt — CID 153442359

About 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153442359) has the molecular formula C44H44N4OPt and a molecular weight of 839.94 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153442359
• Molecular Formula: C44H44N4OPt
• Molecular Weight: 839.94 g/mol
• Exact Mass: 839.32
• IUPAC Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCCCCCc1ccc2c(c1)c1ccc(Oc3[c-]c(-n4nc(C)c(-c5ccccc5)c4C)ccc3)[c-]c1n2-c1cc(CC(C)C)ccn1.[Pt+2]
• InChI: InChI=1S/C44H44N4O.Pt/c1-6-7-8-10-14-33-19-22-41-40(26-33)39-21-20-38(29-42(39)47(41)43-27-34(23-24-45-43)25-30(2)3)49-37-18-13-17-36(28-37)48-32(5)44(31(4)46-48)35-15-11-9-12-16-35;/h9,11-13,15-24,26-27,30H,6-8,10,14,25H2,1-5H3;/q-2;+2
• InChIKey: XMAUFMRYKYMIOS-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.94
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) (CID 153442359) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+).

What is the SMILES notation for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)?

The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) is CCCCCCc1ccc2c(c1)c1ccc(Oc3[c-]c(-n4nc(C)c(-c5ccccc5)c4C)ccc3)[c-]c1n2-c1cc(CC(C)C)ccn1.[Pt+2].

What is the InChIKey of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is XMAUFMRYKYMIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O.Pt/c1-6-7-8-10-14-33-19-22-41-40(26-33)39-21-20-38(29-42(39)47(41)43-27-34(23-24-45-43)25-30(2)3)49-37-18-13-17-36(28-37)48-32(5)44(31(4)46-48)35-15-11-9-12-16-35;/h9,11-13,15-24,26-27,30H,6-8,10,14,25H2,1-5H3;/q-2;+2.

What are the key properties of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)?

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 839.94 g/mol, XLogP of 11.36, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-6-hexyl-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153442359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).