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

C42H40N4OPt — CID 153440926

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

9-(4-deuterio-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153440926) has the molecular formula C42H40N4OPt and a molecular weight of 812.89 g/mol. Its IUPAC name is 9-(4-deuterio-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 9-(4-deuterio-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153440926
• Molecular Formula: C42H40N4OPt
• Molecular Weight: 812.89 g/mol
• Exact Mass: 812.29
• IUPAC Name: 9-(4-deuterio-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
• SMILES: [2H]c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(-c6ccccc6)c5C)ccc4)ccc3c3cc(CCCCC(C)(C)C)ccc32)c1.[Pt+2]
• InChI: InChI=1S/C42H40N4O.Pt/c1-29-41(32-15-7-6-8-16-32)30(2)46(44-29)33-17-13-18-34(27-33)47-35-21-22-36-37-26-31(14-9-11-24-42(3,4)5)20-23-38(37)45(39(36)28-35)40-19-10-12-25-43-40;/h6-8,10,12-13,15-23,25-26H,9,11,14,24H2,1-5H3;/q-2;+2/i10D
• InChIKey: JAWRDHWUGAVOEE-GIZWGYPNSA-N
• XLogP: 10.80
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.89
LogP ≤ 5	10.80
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 9-(4-deuterio-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 9-(4-deuterio-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) (CID 153440926) is 9-(4-deuterio-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+).

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

The canonical SMILES for 9-(4-deuterio-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) is [2H]c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(-c6ccccc6)c5C)ccc4)ccc3c3cc(CCCCC(C)(C)C)ccc32)c1.[Pt+2].

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

The InChIKey is JAWRDHWUGAVOEE-GIZWGYPNSA-N. The full InChI is InChI=1S/C42H40N4O.Pt/c1-29-41(32-15-7-6-8-16-32)30(2)46(44-29)33-17-13-18-34(27-33)47-35-21-22-36-37-26-31(14-9-11-24-42(3,4)5)20-23-38(37)45(39(36)28-35)40-19-10-12-25-43-40;/h6-8,10,12-13,15-23,25-26H,9,11,14,24H2,1-5H3;/q-2;+2/i10D;.

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

9-(4-deuterio-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 812.89 g/mol, XLogP of 10.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-deuterio-2-pyridinyl)-6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153440926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).