10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine)

C72H48Ir4N6O8-6 — CID 158491895

IUPAC10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine)
SMILESC.C.O=c1oc2ccc[c-]c2c2ncccc12.O=c1oc2cccnc2c2[c-]cccc12.O=c1oc2cccnc2c2[c-]cccc12.O=c1oc2cccnc2c2[c-]cccc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/4C12H6NO2.2C11H8N.2CH4.4Ir/c14-12-9-5-3-7-13-11(9)8-4-1-2-6-10(8)15-12;3*14-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h4*1-3,5-7H;2*1-6,8-9H;2*1H4;;;;/q6*-1;;;;;;
InChIKeyFBZFRDZKOHQLRB-UHFFFAOYSA-N
MW1894.08 g/mol
LogP14.93
Rot. Bonds2

About 10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine)

10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine) (PubChem CID 158491895) has the molecular formula C72H48Ir4N6O8-6 and a molecular weight of 1894.08 g/mol. Its IUPAC name is 10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine).

Molecular Properties

Compound Name10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine)
PubChem CID158491895
Molecular FormulaC72H48Ir4N6O8-6
Molecular Weight1894.08 g/mol
Exact Mass1896.21
IUPAC Name10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine)
SMILESC.C.O=c1oc2ccc[c-]c2c2ncccc12.O=c1oc2cccnc2c2[c-]cccc12.O=c1oc2cccnc2c2[c-]cccc12.O=c1oc2cccnc2c2[c-]cccc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/4C12H6NO2.2C11H8N.2CH4.4Ir/c14-12-9-5-3-7-13-11(9)8-4-1-2-6-10(8)15-12;3*14-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h4*1-3,5-7H;2*1-6,8-9H;2*1H4;;;;/q6*-1;;;;;;
InChIKeyFBZFRDZKOHQLRB-UHFFFAOYSA-N
XLogP14.93
TPSA198.18 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001894.08
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Dizinc;bis(5-(4-carboxylatophenoxy)pyridine-3-carboxylate);bis(1,10-phenanthroline)
CID 139171176
Bis(6-phenyl-3-pyridinyl) 5-[2-[6-[4-[5-[2-[3,5-bis[(6-phenyl-3-pyridinyl)oxycarbonyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]benzene-1,3-dicarboxylate;bis(iridium(3+))
CID 141693385
3-O-[6-(3-ethylbenzene-6-id-1-yl)-3-pyridinyl] 1-O-[6-(3-methylbenzene-6-id-1-yl)-3-pyridinyl] 5-[2-[6-[4-[5-[2-[3,5-bis[[6-(3-ethylbenzene-6-id-1-yl)-3-pyridinyl]oxycarbonyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]benzene-1,3-dicarboxylate;bis(iridium(3+))
CID 141693505
Ethyl 7-[5-[3-(2-ethoxycarbonylindolizin-3-yl)phenyl]-1-methylpyrrolidin-3-yl]-3-[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]indolizine-2-carboxylate
CID 144980031
CID 145638492
CID 145638492
7-[6-[[6-(6H-[1]benzofuro[2,3-c]pyridin-6-id-7-yl)-2-pyridinyl]oxy]-2-pyridinyl]-6H-[1]benzofuro[2,3-c]pyridin-6-ide;platinum(2+)
CID 145840008
8-[6-[(6-phenyl-2-pyridinyl)oxy]-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;platinum(2+)
CID 145840079
6-[6-[[6-(7H-[1]benzofuro[2,3-c]pyridin-7-id-6-yl)-2-pyridinyl]oxy]-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;platinum(2+)
CID 145840141
iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 153310564
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide
CID 153485042
iridium;5-methyl-2-phenylpyridine;6-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[3,2-b]pyridin-7-ide
CID 153485045

Frequently Asked Questions

What is the IUPAC name of 10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine)?
The IUPAC name of 10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine) (CID 158491895) is 10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine).
What is the SMILES notation for 10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine)?
The canonical SMILES for 10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine) is C.C.O=c1oc2ccc[c-]c2c2ncccc12.O=c1oc2cccnc2c2[c-]cccc12.O=c1oc2cccnc2c2[c-]cccc12.O=c1oc2cccnc2c2[c-]cccc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine)?
The InChIKey is FBZFRDZKOHQLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H6NO2.2C11H8N.2CH4.4Ir/c14-12-9-5-3-7-13-11(9)8-4-1-2-6-10(8)15-12;3*14-12-9-5-2-1-4-8(9)11-10(15-12)6-3-7-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;;;/h4*1-3,5-7H;2*1-6,8-9H;2*1H4;;;;/q6*-1;;;;;;.
What are the key properties of 10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine)?
10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine) has a molecular weight of 1894.08 g/mol, XLogP of 14.93, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-chromeno[4,3-b]pyridin-10-id-5-one;tetrakis(iridium);tris(10H-isochromeno[4,3-b]pyridin-10-id-6-one);methane;bis(2-phenylpyridine) is sourced from PubChem (CID 158491895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).