2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate

C85H69F3Ir2N6O7S — CID 157444017

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate
SMILESCCc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CCc1ccnc(-c2cccc3c2oc2ccccc23)c1.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H15NO.C19H14NO.4C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-13-10-11-20-17(12-13)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;4*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;;/h3-12H,2H2,1H3;3-7,9-12H,2H2,1H3;4*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/p-1
InChIKeyHVSFHANOGSBWMI-UHFFFAOYSA-M
MW1760.02 g/mol
LogP19.68
Rot. Bonds8

About 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate

2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate (PubChem CID 157444017) has the molecular formula C85H69F3Ir2N6O7S and a molecular weight of 1760.02 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate
PubChem CID157444017
Molecular FormulaC85H69F3Ir2N6O7S
Molecular Weight1760.02 g/mol
Exact Mass1760.42
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate
SMILESCCc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CCc1ccnc(-c2cccc3c2oc2ccccc23)c1.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H15NO.C19H14NO.4C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-13-10-11-20-17(12-13)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;4*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;;/h3-12H,2H2,1H3;3-7,9-12H,2H2,1H3;4*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/p-1
InChIKeyHVSFHANOGSBWMI-UHFFFAOYSA-M
XLogP19.68
TPSA201.28 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001760.02
LogP ≤ 519.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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;bis(trifluoromethanesulfonate)
CID 126738850
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
5,7-bis[(E)-2-(1-benzofuran-2-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;trifluoromethanesulfonate
CID 126738859
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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate (CID 157444017) is 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate is CCc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.CCc1ccnc(-c2cccc3c2oc2ccccc23)c1.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate?
The InChIKey is HVSFHANOGSBWMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15NO.C19H14NO.4C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-13-10-11-20-17(12-13)16-8-5-7-15-14-6-3-4-9-18(14)21-19(15)16;4*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;;/h3-12H,2H2,1H3;3-7,9-12H,2H2,1H3;4*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/p-1.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate?
2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate has a molecular weight of 1760.02 g/mol, XLogP of 19.68, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-ethylpyridine;2-dibenzofuran-4-yl-4-ethylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonate is sourced from PubChem (CID 157444017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).