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

C44H44N4OPt — CID 153441725

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

6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153441725) has the molecular formula C44H44N4OPt and a molecular weight of 839.94 g/mol. Its IUPAC name is 6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153441725
• Molecular Formula: C44H44N4OPt
• Molecular Weight: 839.94 g/mol
• Exact Mass: 839.32
• IUPAC Name: 6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(-c6ccccc6)c5C)ccc4)ccc3c3cc(CCCCC(C)(C)C)ccc32)c1.[Pt+2]
• InChI: InChI=1S/C44H44N4O.Pt/c1-7-32-23-25-45-42(27-32)47-40-22-19-33(14-11-12-24-44(4,5)6)26-39(40)38-21-20-37(29-41(38)47)49-36-18-13-17-35(28-36)48-31(3)43(30(2)46-48)34-15-9-8-10-16-34;/h8-10,13,15-23,25-27H,7,11-12,14,24H2,1-6H3;/q-2;+2
• InChIKey: ZJEMKMIBLFHODY-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• 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 6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 153441725) is 6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

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

The canonical SMILES for 6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is CCc1ccnc(-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 6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is ZJEMKMIBLFHODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O.Pt/c1-7-32-23-25-45-42(27-32)47-40-22-19-33(14-11-12-24-44(4,5)6)26-39(40)38-21-20-37(29-41(38)47)49-36-18-13-17-35(28-36)48-31(3)43(30(2)46-48)34-15-9-8-10-16-34;/h8-10,13,15-23,25-27H,7,11-12,14,24H2,1-6H3;/q-2;+2.

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

6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 839.94 g/mol, XLogP of 11.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5,5-dimethylhexyl)-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153441725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).