3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide

C56H51IrN5-2 — CID 140591614

About 3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide

3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide (PubChem CID 140591614) has the molecular formula C56H51IrN5-2 and a molecular weight of 986.28 g/mol. Its IUPAC name is 3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide.

Molecular Properties

• Compound Name: 3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide
• PubChem CID: 140591614
• Molecular Formula: C56H51IrN5-2
• Molecular Weight: 986.28 g/mol
• Exact Mass: 986.38
• IUPAC Name: 3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide
• SMILES: CCCCCCCCCCc1cnc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.Cc1cccnc1-c1[c-]cc2c(c1)c1ccccc1n2-c1ccccc1.[Ir]
• InChI: InChI=1S/C32H34N3.C24H17N2.Ir/c1-2-3-4-5-6-7-8-10-15-25-23-33-32(34-24-25)26-20-21-31-29(22-26)28-18-13-14-19-30(28)35(31)27-16-11-9-12-17-27;1-17-8-7-15-25-24(17)18-13-14-23-21(16-18)20-11-5-6-12-22(20)26(23)19-9-3-2-4-10-19;/h9,11-14,16-19,21-24H,2-8,10,15H2,1H3;2-12,14-16H,1H3;/q2*-1
• InChIKey: PKXNBMPGUYDKQQ-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.28
LogP ≤ 5	14.68
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 3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide?

The IUPAC name of 3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide (CID 140591614) is 3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide.

What is the SMILES notation for 3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide?

The canonical SMILES for 3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide is CCCCCCCCCCc1cnc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.Cc1cccnc1-c1[c-]cc2c(c1)c1ccccc1n2-c1ccccc1.[Ir].

What is the InChIKey of 3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide?

The InChIKey is PKXNBMPGUYDKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N3.C24H17N2.Ir/c1-2-3-4-5-6-7-8-10-15-25-23-33-32(34-24-25)26-20-21-31-29(22-26)28-18-13-14-19-30(28)35(31)27-16-11-9-12-17-27;1-17-8-7-15-25-24(17)18-13-14-23-21(16-18)20-11-5-6-12-22(20)26(23)19-9-3-2-4-10-19;/h9,11-14,16-19,21-24H,2-8,10,15H2,1H3;2-12,14-16H,1H3;/q2*-1;.

What are the key properties of 3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide?

3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide has a molecular weight of 986.28 g/mol, XLogP of 14.68, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-decylpyrimidin-2-yl)-9-phenyl-2H-carbazol-2-ide;iridium;3-(3-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide is sourced from PubChem (CID 140591614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).