ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane

C101H94F3Ir2N8O6SSi2-2 — CID 160871696

About ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane

ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane (PubChem CID 160871696) has the molecular formula C101H94F3Ir2N8O6SSi2-2 and a molecular weight of 2045.58 g/mol. Its IUPAC name is ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane.

Molecular Properties

• Compound Name: ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane
• PubChem CID: 160871696
• Molecular Formula: C101H94F3Ir2N8O6SSi2-2
• Molecular Weight: 2045.58 g/mol
• Exact Mass: 2045.58
• IUPAC Name: ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane
• SMILES: CCO.CO.CO.C[Si](C)(C)c1ccc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.C[Si](C)(C)c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)nc1.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C26H24N2Si.C26H23N2Si.4C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-29(2,3)21-14-15-24(27-18-21)19-13-16-26-23(17-19)22-11-7-8-12-25(22)28(26)20-9-5-4-6-10-20;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h4-18H,1-3H3;4-12,14-18H,1-3H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3
• InChIKey: KHQXZZVPVPARPG-UHFFFAOYSA-N
• XLogP: 22.38
• TPSA: 202.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.58
LogP ≤ 5	22.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane?

The IUPAC name of ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane (CID 160871696) is ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane.

What is the SMILES notation for ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane?

The canonical SMILES for ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane is CCO.CO.CO.C[Si](C)(C)c1ccc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.C[Si](C)(C)c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)nc1.O=S(=O)(O)C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane?

The InChIKey is KHQXZZVPVPARPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2Si.C26H23N2Si.4C11H8N.C2H6O.CHF3O3S.2CH4O.2Ir/c2*1-29(2,3)21-14-15-24(27-18-21)19-13-16-26-23(17-19)22-11-7-8-12-25(22)28(26)20-9-5-4-6-10-20;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3;2-1(3,4)8(5,6)7;2*1-2;;/h4-18H,1-3H3;4-12,14-18H,1-3H3;4*1-6,8-9H;3H,2H2,1H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3.

What are the key properties of ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane?

ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane has a molecular weight of 2045.58 g/mol, XLogP of 22.38, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(9-phenyl-2H-carbazol-2-id-3-yl)-3-pyridinyl]silane;trimethyl-[6-(9-phenylcarbazol-3-yl)-3-pyridinyl]silane is sourced from PubChem (CID 160871696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).