ethanol;iridium;iridium(3+);methane;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

C102H98F3Ir2N8O6SSi2-2 — CID 158460099

IUPACethanol;iridium;iridium(3+);methane;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
SMILESC.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
InChIInChI=1S/C26H24N2Si.C26H23N2Si.4C11H8N.C2H6O.CHF3O3S.2CH4O.CH4.2Ir/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;1H4;;/q;5*-1;;;;;;;+3
InChIKeyFNMHVCRKBAZGSM-UHFFFAOYSA-N
MW2061.62 g/mol
LogP23.02
Rot. Bonds10

About ethanol;iridium;iridium(3+);methane;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+);methane;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 158460099) has the molecular formula C102H98F3Ir2N8O6SSi2-2 and a molecular weight of 2061.62 g/mol. Its IUPAC name is ethanol;iridium;iridium(3+);methane;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 Nameethanol;iridium;iridium(3+);methane;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 CID158460099
Molecular FormulaC102H98F3Ir2N8O6SSi2-2
Molecular Weight2061.62 g/mol
Exact Mass2061.61
IUPAC Nameethanol;iridium;iridium(3+);methane;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
SMILESC.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
InChIInChI=1S/C26H24N2Si.C26H23N2Si.4C11H8N.C2H6O.CHF3O3S.2CH4O.CH4.2Ir/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;1H4;;/q;5*-1;;;;;;;+3
InChIKeyFNMHVCRKBAZGSM-UHFFFAOYSA-N
XLogP23.02
TPSA202.26 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002061.62
LogP ≤ 523.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze ethanol;iridium;iridium(3+);methane;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 with MolForge

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Related Compounds

2,5-Diphenylpyridine;bis(iridium);methane;methanol;tris(2-methyl-6-phenylpyridine);5-phenyl-2-phenylpyridine;trifluoromethanesulfonic acid
CID 157125486
Ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonate;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;tris(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 157168971
tris(N,N-diphenyl-6-phenylpyridin-3-amine);bis(iridium);methanol;trifluoromethanesulfonic acid;N,N,6-triphenylpyridin-3-amine
CID 157206841
Bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;tetrakis(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157316043
Bis(iridium(3+));methanol;4-methyl-2,5-diphenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;tris(2-phenyl-6-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157316044
CID 157474685
CID 157474685
Ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonate;tris(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane);trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 157545020
Ethanol;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonate;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane;trimethyl-[6-(3-phenylphenyl)-3-pyridinyl]germane
CID 157569605
Ethanol;iridium;iridium(3+);methanol;trifluoromethanesulfonate;trimethyl-(6-phenyl-3-pyridinyl)germane;trimethyl-(6-phenyl-3-pyridinyl)germane;tris(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 157740186
Bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonic acid;triphenyl-(2-phenyl-4-pyridinyl)silane;triphenyl-(2-phenyl-4-pyridinyl)silane
CID 157812852
9-[2-[2-[3-[2-[2-Carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;bis(iridium(3+));3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-9-yl)-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole
CID 157818729
bis(iridium);methane;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid;trimethyl-[4-(2-methylpropyl)-6-(3H-triphenylen-3-id-2-yl)-3-pyridinyl]silane;trimethyl-[4-(2-methylpropyl)-6-triphenylen-2-yl-3-pyridinyl]silane;hydrofluoride
CID 157893005

Frequently Asked Questions

What is the IUPAC name of ethanol;iridium;iridium(3+);methane;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+);methane;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 158460099) is ethanol;iridium;iridium(3+);methane;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+);methane;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+);methane;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 C.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+);methane;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 FNMHVCRKBAZGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2Si.C26H23N2Si.4C11H8N.C2H6O.CHF3O3S.2CH4O.CH4.2Ir/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;1H4;;/q;5*-1;;;;;;;+3.
What are the key properties of ethanol;iridium;iridium(3+);methane;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+);methane;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 2061.62 g/mol, XLogP of 23.02, 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+);methane;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 158460099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).