3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid

C96H86F3Ir2N9O7S-4 — CID 159638761

IUPAC3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2cnc3c4ccccc4oc3c21.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2cnc3c4ccccc4oc3c21.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H27N3O.C30H26N3O.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-18(2)21-14-10-15-22(19(3)4)27(21)33-28-24(32-30(33)20-11-6-5-7-12-20)17-31-26-23-13-8-9-16-25(23)34-29(26)28;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h5-19H,1-4H3;5-11,13-19H,1-4H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;
InChIKeyKMTAMIUIFVLUKS-UHFFFAOYSA-N
MW1951.29 g/mol
LogP23.52
Rot. Bonds11

About 3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid

3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 159638761) has the molecular formula C96H86F3Ir2N9O7S-4 and a molecular weight of 1951.29 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
PubChem CID159638761
Molecular FormulaC96H86F3Ir2N9O7S-4
Molecular Weight1951.29 g/mol
Exact Mass1951.56
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2cnc3c4ccccc4oc3c21.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2cnc3c4ccccc4oc3c21.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H27N3O.C30H26N3O.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-18(2)21-14-10-15-22(19(3)4)27(21)33-28-24(32-30(33)20-11-6-5-7-12-20)17-31-26-23-13-8-9-16-25(23)34-29(26)28;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h5-19H,1-4H3;5-11,13-19H,1-4H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;
InChIKeyKMTAMIUIFVLUKS-UHFFFAOYSA-N
XLogP23.52
TPSA221.20 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001951.29
LogP ≤ 523.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

Analyze 3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid with MolForge

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Related Compounds

iridium;7-phenyl-2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole;2-phenylpyridine
CID 153426884
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]quinoline;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 164825166
2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-6-phenylimidazo[4,5-b]pyridine;iridium;4-phenyl-2-phenylpyridine
CID 164825795
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium;4-phenyl-2-phenylpyridine
CID 164826691
2-(3H-dibenzofuran-3-id-4-yl)-1-(2-propan-2-yl-6-propyliodanuidylphenyl)benzimidazole;iridium;2-phenylpyridine
CID 165160500
2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]isoquinoline;iridium;4-phenyl-2-phenylpyridine
CID 164824768
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339169
2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]cinnoline;iridium;4-phenyl-2-phenylpyridine
CID 164826002
2-(3H-dibenzofuran-3-id-4-yl)-5-[6-[6-(3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]hexyl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-4-[4-[1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]butyl]-2-phenylbenzimidazole;tris(iridium(3+));2-methyl-8-[5-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 159845016
bis(iridium);methanol;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-(7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trifluoromethanesulfonic acid;bis(trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane)
CID 162087476
2-(3H-dibenzofuran-3-id-4-yl)-3,5-diphenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164825468

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid (CID 159638761) is 3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cccc2)nc2cnc3c4ccccc4oc3c21.CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)nc2cnc3c4ccccc4oc3c21.CO.CO.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
The InChIKey is KMTAMIUIFVLUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O.C30H26N3O.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-18(2)21-14-10-15-22(19(3)4)27(21)33-28-24(32-30(33)20-11-6-5-7-12-20)17-31-26-23-13-8-9-16-25(23)34-29(26)28;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h5-19H,1-4H3;5-11,13-19H,1-4H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid?
3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1951.29 g/mol, XLogP of 23.52, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 159638761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).