4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol

C72H76Ir2N4O5-4 — CID 158254931

IUPAC4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol
SMILESCC1(C)c2ccccc2Oc2c[c-]c(-c3ccccn3)cc21.CC1(C)c2ccccc2Oc2c[c-]c(-c3ccccn3)cc21.CCO.CO.CO.Cc1cnc(-c2[c-]cccc2)cc1C.Cc1cnc(-c2ccccc2)cc1C.[CH2-]C.[Ir].[Ir]
InChIInChI=1S/2C20H16NO.C13H13N.C13H12N.C2H6O.C2H5.2CH4O.2Ir/c2*1-20(2)15-7-3-4-9-18(15)22-19-11-10-14(13-16(19)20)17-8-5-6-12-21-17;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;1-2-3;3*1-2;;/h2*3-9,11-13H,1-2H3;3-9H,1-2H3;3-6,8-9H,1-2H3;3H,2H2,1H3;1H2,2H3;2*2H,1H3;;/q2*-1;;-1;;-1;;;;
InChIKeyTUPHINVAUBLQAK-UHFFFAOYSA-N
MW1461.86 g/mol
LogP16.54
Rot. Bonds4

About 4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol

4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol (PubChem CID 158254931) has the molecular formula C72H76Ir2N4O5-4 and a molecular weight of 1461.86 g/mol. Its IUPAC name is 4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol.

Molecular Properties

Compound Name4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol
PubChem CID158254931
Molecular FormulaC72H76Ir2N4O5-4
Molecular Weight1461.86 g/mol
Exact Mass1462.51
IUPAC Name4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol
SMILESCC1(C)c2ccccc2Oc2c[c-]c(-c3ccccn3)cc21.CC1(C)c2ccccc2Oc2c[c-]c(-c3ccccn3)cc21.CCO.CO.CO.Cc1cnc(-c2[c-]cccc2)cc1C.Cc1cnc(-c2ccccc2)cc1C.[CH2-]C.[Ir].[Ir]
InChIInChI=1S/2C20H16NO.C13H13N.C13H12N.C2H6O.C2H5.2CH4O.2Ir/c2*1-20(2)15-7-3-4-9-18(15)22-19-11-10-14(13-16(19)20)17-8-5-6-12-21-17;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;1-2-3;3*1-2;;/h2*3-9,11-13H,1-2H3;3-9H,1-2H3;3-6,8-9H,1-2H3;3H,2H2,1H3;1H2,2H3;2*2H,1H3;;/q2*-1;;-1;;-1;;;;
InChIKeyTUPHINVAUBLQAK-UHFFFAOYSA-N
XLogP16.54
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001461.86
LogP ≤ 516.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol?
The IUPAC name of 4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol (CID 158254931) is 4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol.
What is the SMILES notation for 4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol?
The canonical SMILES for 4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol is CC1(C)c2ccccc2Oc2c[c-]c(-c3ccccn3)cc21.CC1(C)c2ccccc2Oc2c[c-]c(-c3ccccn3)cc21.CCO.CO.CO.Cc1cnc(-c2[c-]cccc2)cc1C.Cc1cnc(-c2ccccc2)cc1C.[CH2-]C.[Ir].[Ir].
What is the InChIKey of 4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol?
The InChIKey is TUPHINVAUBLQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16NO.C13H13N.C13H12N.C2H6O.C2H5.2CH4O.2Ir/c2*1-20(2)15-7-3-4-9-18(15)22-19-11-10-14(13-16(19)20)17-8-5-6-12-21-17;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;1-2-3;3*1-2;;/h2*3-9,11-13H,1-2H3;3-9H,1-2H3;3-6,8-9H,1-2H3;3H,2H2,1H3;1H2,2H3;2*2H,1H3;;/q2*-1;;-1;;-1;;;;.
What are the key properties of 4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol?
4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol has a molecular weight of 1461.86 g/mol, XLogP of 16.54, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-phenylpyridine;4,5-dimethyl-2-phenylpyridine;bis(2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine);ethane;ethanol;bis(iridium);methanol is sourced from PubChem (CID 158254931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).