iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate

C78H69F3Ir2N5O7S-2 — CID 158279873

IUPACiridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate
SMILESCO.CO.Cc1ccnc(-c2[c-]ccc3c2oc2c(C(C)C)cccc23)c1.Cc1ccnc(-c2cccc3c2oc2c(C(C)C)cccc23)c1.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H19NO.C21H18NO.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-13(2)15-6-4-7-16-17-8-5-9-18(21(17)23-20(15)16)19-12-14(3)10-11-22-19;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;;/h4-13H,1-3H3;4-8,10-13H,1-3H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;+3/p-1
InChIKeyAQQKBFRXAPWPNG-UHFFFAOYSA-M
MW1661.93 g/mol
LogP18.87
Rot. Bonds7

About iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate

iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate (PubChem CID 158279873) has the molecular formula C78H69F3Ir2N5O7S-2 and a molecular weight of 1661.93 g/mol. Its IUPAC name is iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate.

Molecular Properties

Compound Nameiridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate
PubChem CID158279873
Molecular FormulaC78H69F3Ir2N5O7S-2
Molecular Weight1661.93 g/mol
Exact Mass1662.41
IUPAC Nameiridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate
SMILESCO.CO.Cc1ccnc(-c2[c-]ccc3c2oc2c(C(C)C)cccc23)c1.Cc1ccnc(-c2cccc3c2oc2c(C(C)C)cccc23)c1.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H19NO.C21H18NO.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-13(2)15-6-4-7-16-17-8-5-9-18(21(17)23-20(15)16)19-12-14(3)10-11-22-19;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;;/h4-13H,1-3H3;4-8,10-13H,1-3H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;+3/p-1
InChIKeyAQQKBFRXAPWPNG-UHFFFAOYSA-M
XLogP18.87
TPSA188.39 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.93
LogP ≤ 518.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate with MolForge

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Related Compounds

5-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738800
7-[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738854
5,20-bis[(E)-2-dibenzofuran-4-ylethenyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonic acid
CID 135145221
2-[3-Dibenzofuran-4-yl-4-[2-[3-[2-[2-dibenzofuran-4-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]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153319870
2-[4-[2-[3,5-Bis[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-phenylbenzene-6-id-1-yl]-4-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153319985
2-[3-Dibenzofuran-1-yl-4-[2-[3-[2-[2-dibenzofuran-1-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]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;iridium(3+)
CID 153320037
iridium;iridium(3+);methanol;2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-methyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate
CID 157068741
bis(iridium);methanol;4-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;4-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157070614
2-(3H-dibenzofuran-3-id-4-yl)-4-(3,4-difluorophenyl)pyridine;2-dibenzofuran-4-yl-4-(3,4-difluorophenyl)pyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 157092046
2-(7,7-dimethyl-2H-fluoreno[4,3-b][1]benzofuran-2-id-1-yl)pyridine;2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)pyridine;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonic acid
CID 157099393
5-(deuteriomethyl)-2-phenylpyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-5-(trideuteriomethyl)pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;trifluoromethanesulfonic acid
CID 157156993
bis(iridium);methanol;5-methyl-2-phenylpyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;trifluoromethanesulfonic acid
CID 157156994

Frequently Asked Questions

What is the IUPAC name of iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate?
The IUPAC name of iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate (CID 158279873) is iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate.
What is the SMILES notation for iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate?
The canonical SMILES for iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate is CO.CO.Cc1ccnc(-c2[c-]ccc3c2oc2c(C(C)C)cccc23)c1.Cc1ccnc(-c2cccc3c2oc2c(C(C)C)cccc23)c1.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate?
The InChIKey is AQQKBFRXAPWPNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19NO.C21H18NO.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-13(2)15-6-4-7-16-17-8-5-9-18(21(17)23-20(15)16)19-12-14(3)10-11-22-19;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;;/h4-13H,1-3H3;4-8,10-13H,1-3H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;+3/p-1.
What are the key properties of iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate?
iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate has a molecular weight of 1661.93 g/mol, XLogP of 18.87, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;iridium(3+);methanol;4-methyl-2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(6-propan-2-yldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate is sourced from PubChem (CID 158279873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).