carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid

C84H84F3Ir2N6O4S-5 — CID 161157355

About carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid

carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid (PubChem CID 161157355) has the molecular formula C84H84F3Ir2N6O4S-5 and a molecular weight of 1715.13 g/mol. Its IUPAC name is carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid
• PubChem CID: 161157355
• Molecular Formula: C84H84F3Ir2N6O4S-5
• Molecular Weight: 1715.13 g/mol
• Exact Mass: 1715.55
• IUPAC Name: carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid
• SMILES: C.CC(C)Cn1c2ccccc2c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc21.CC(C)Cn1c2ccccc2c2ccc(-c3cc(-c4ccccc4)ccn3)cc21.CCO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)(O)C(F)(F)F.[CH3-].[CH3-].[Ir].[Ir]
• InChI: InChI=1S/C27H24N2.C27H23N2.2C12H10N.C2H6O.CHF3O3S.CH4.2CH3.2Ir/c2*1-19(2)18-29-26-11-7-6-10-23(26)24-13-12-22(17-27(24)29)25-16-21(14-15-28-25)20-8-4-3-5-9-20;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-3;2-1(3,4)8(5,6)7;;;;;/h3-17,19H,18H2,1-2H3;3-11,13-17,19H,18H2,1-2H3;2*2-7,9H,1H3;3H,2H2,1H3;(H,5,6,7);1H4;2*1H3;;/q;3*-1;;;;2*-1
• InChIKey: UCUHVFBBPYWFTN-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 136.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1715.13
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid?

The IUPAC name of carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid (CID 161157355) is carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid.

What is the SMILES notation for carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid?

The canonical SMILES for carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid is C.CC(C)Cn1c2ccccc2c2c[c-]c(-c3cc(-c4ccccc4)ccn3)cc21.CC(C)Cn1c2ccccc2c2ccc(-c3cc(-c4ccccc4)ccn3)cc21.CCO.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.O=S(=O)(O)C(F)(F)F.[CH3-].[CH3-].[Ir].[Ir].

What is the InChIKey of carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid?

The InChIKey is UCUHVFBBPYWFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2.C27H23N2.2C12H10N.C2H6O.CHF3O3S.CH4.2CH3.2Ir/c2*1-19(2)18-29-26-11-7-6-10-23(26)24-13-12-22(17-27(24)29)25-16-21(14-15-28-25)20-8-4-3-5-9-20;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-3;2-1(3,4)8(5,6)7;;;;;/h3-17,19H,18H2,1-2H3;3-11,13-17,19H,18H2,1-2H3;2*2-7,9H,1H3;3H,2H2,1H3;(H,5,6,7);1H4;2*1H3;;/q;3*-1;;;;2*-1;;.

What are the key properties of carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid?

carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid has a molecular weight of 1715.13 g/mol, XLogP of 21.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;ethanol;bis(iridium);methane;bis(2-methyl-6-phenylpyridine);9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)carbazole;9-(2-methylpropyl)-2-(4-phenyl-2-pyridinyl)-3H-carbazol-3-ide;trifluoromethanesulfonic acid is sourced from PubChem (CID 161157355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).