2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine

C95H68Ir4N6OS2-6 — CID 157266097

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine
SMILESCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccc(-c2[c-]ccc3c2oc2ccccc23)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1cccnc1-c1[c-]cccc1.Cc1ccnc(-c2[c-]cc3sc4ccccc4c3c2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2sc3ccccc3c2cc1-c1ccccn1
InChIInChI=1S/C18H12NO.C18H12NS.C18H14N.C17H10NS.2C12H10N.4Ir/c1-12-9-10-16(19-11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-12-8-9-19-16(10-12)13-6-7-18-15(11-13)14-4-2-3-5-17(14)20-18;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-7-16-13(5-1)14-11-12(8-9-17(14)19-16)15-6-3-4-10-18-15;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;;;;/h2-6,8-11H,1H3;2-5,7-11H,1H3;2-10,12-13H,1H3;1-7,9-11H;2-7,9H,1H3;2-5,7-9H,1H3;;;;/q6*-1;;;;
InChIKeyCWIHEKWYHSMPRI-UHFFFAOYSA-N
MW2142.63 g/mol
LogP25.13
Rot. Bonds7

About 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine

2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine (PubChem CID 157266097) has the molecular formula C95H68Ir4N6OS2-6 and a molecular weight of 2142.63 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine
PubChem CID157266097
Molecular FormulaC95H68Ir4N6OS2-6
Molecular Weight2142.63 g/mol
Exact Mass2144.34
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine
SMILESCc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccc(-c2[c-]ccc3c2oc2ccccc23)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1cccnc1-c1[c-]cccc1.Cc1ccnc(-c2[c-]cc3sc4ccccc4c3c2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2sc3ccccc3c2cc1-c1ccccn1
InChIInChI=1S/C18H12NO.C18H12NS.C18H14N.C17H10NS.2C12H10N.4Ir/c1-12-9-10-16(19-11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-12-8-9-19-16(10-12)13-6-7-18-15(11-13)14-4-2-3-5-17(14)20-18;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-7-16-13(5-1)14-11-12(8-9-17(14)19-16)15-6-3-4-10-18-15;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;;;;/h2-6,8-11H,1H3;2-5,7-11H,1H3;2-10,12-13H,1H3;1-7,9-11H;2-7,9H,1H3;2-5,7-9H,1H3;;;;/q6*-1;;;;
InChIKeyCWIHEKWYHSMPRI-UHFFFAOYSA-N
XLogP25.13
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002142.63
LogP ≤ 525.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine with MolForge

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Related Compounds

2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenyl-5-propan-2-ylpyridine);trifluoromethanesulfonate
CID 157195204
CID 157225149
CID 157225149
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;2-[4-[2-[3,5-bis[2-(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;4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-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]pyridine;tris(iridium(3+))
CID 157239422
Benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
CID 157289789
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
CID 157329600
3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid
CID 157345933
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(5-methyl-2-phenylpyridine);trifluoromethanesulfonate
CID 157423508
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
[7-[Bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]dibenzofuran-3-yl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;[7-[bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]-9-phenylcarbazol-2-yl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;[6-[5-[bis(4-fluorophenyl)-methylidene-lambda5-phosphanyl]-2-pyridinyl]-3-pyridinyl]-bis(4-fluorophenyl)-methylidene-lambda5-phosphane;methylidene-[7-[methylidene-bis(4-methylphenyl)-lambda5-phosphanyl]dibenzothiophen-3-yl]-bis[4-(trifluoromethyl)phenyl]-lambda5-phosphane;methylidene-[7-[methylidene-bis(4-methylphenyl)-lambda5-phosphanyl]-9-phenylcarbazol-2-yl]-bis[4-(trifluoromethyl)phenyl]-lambda5-phosphane
CID 157655597
2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-(2-methylpropyl)pyridine;2-dibenzofuran-4-yl-4-methyl-5-(2-methylpropyl)pyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);bis(iridium(3+));methanol;trifluoromethanesulfonate
CID 158398836
4-Tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]pyridine;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;tris(iridium(3+));2-[3-(3-phenylphenyl)-4-[2-[3-[2-[2-(3-phenylphenyl)-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
CID 158844926
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(4-methyl-2-phenylpyridine);trifluoromethanesulfonate
CID 159220178

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine (CID 157266097) is 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine is Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccc(-c2[c-]ccc3c2oc2ccccc23)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1cccnc1-c1[c-]cccc1.Cc1ccnc(-c2[c-]cc3sc4ccccc4c3c2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2sc3ccccc3c2cc1-c1ccccn1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine?
The InChIKey is CWIHEKWYHSMPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12NO.C18H12NS.C18H14N.C17H10NS.2C12H10N.4Ir/c1-12-9-10-16(19-11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-12-8-9-19-16(10-12)13-6-7-18-15(11-13)14-4-2-3-5-17(14)20-18;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-2-7-16-13(5-1)14-11-12(8-9-17(14)19-16)15-6-3-4-10-18-15;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;;;;/h2-6,8-11H,1H3;2-5,7-11H,1H3;2-10,12-13H,1H3;1-7,9-11H;2-7,9H,1H3;2-5,7-9H,1H3;;;;/q6*-1;;;;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine?
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine has a molecular weight of 2142.63 g/mol, XLogP of 25.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzothiophen-3-id-2-yl)pyridine;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine is sourced from PubChem (CID 157266097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).