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

C42H40N4OPt — CID 153442271

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

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methylbenzene-2-id-1-yl]oxy-6-hexyl-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153442271) has the molecular formula C42H40N4OPt and a molecular weight of 811.89 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methylbenzene-2-id-1-yl]oxy-6-hexyl-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methylbenzene-2-id-1-yl]oxy-6-hexyl-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153442271
• Molecular Formula: C42H40N4OPt
• Molecular Weight: 811.89 g/mol
• Exact Mass: 811.29
• IUPAC Name: 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methylbenzene-2-id-1-yl]oxy-6-hexyl-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCCCCCc1ccc2c(c1)c1ccc(Oc3[c-]c(-n4nc(C)c(-c5ccccc5)c4C)cc(C)c3)[c-]c1n2-c1cc(C)ccn1.[Pt+2]
• InChI: InChI=1S/C42H40N4O.Pt/c1-6-7-8-10-13-32-16-19-39-38(25-32)37-18-17-35(27-40(37)45(39)41-24-28(2)20-21-43-41)47-36-23-29(3)22-34(26-36)46-31(5)42(30(4)44-46)33-14-11-9-12-15-33;/h9,11-12,14-25H,6-8,10,13H2,1-5H3;/q-2;+2
• InChIKey: PYBIDMYVRQQRBL-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.89
LogP ≤ 5	10.78
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)-5-methylbenzene-2-id-1-yl]oxy-6-hexyl-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methylbenzene-2-id-1-yl]oxy-6-hexyl-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 153442271) is 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methylbenzene-2-id-1-yl]oxy-6-hexyl-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

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

The canonical SMILES for 2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methylbenzene-2-id-1-yl]oxy-6-hexyl-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is CCCCCCc1ccc2c(c1)c1ccc(Oc3[c-]c(-n4nc(C)c(-c5ccccc5)c4C)cc(C)c3)[c-]c1n2-c1cc(C)ccn1.[Pt+2].

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

The InChIKey is PYBIDMYVRQQRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O.Pt/c1-6-7-8-10-13-32-16-19-39-38(25-32)37-18-17-35(27-40(37)45(39)41-24-28(2)20-21-43-41)47-36-23-29(3)22-34(26-36)46-31(5)42(30(4)44-46)33-14-11-9-12-15-33;/h9,11-12,14-25H,6-8,10,13H2,1-5H3;/q-2;+2.

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

2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)-5-methylbenzene-2-id-1-yl]oxy-6-hexyl-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 811.89 g/mol, XLogP of 10.78, 10 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)-5-methylbenzene-2-id-1-yl]oxy-6-hexyl-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153442271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).