6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate

C27H25F6IrN4O4P-2 — CID 160746644

IUPAC6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate
SMILESCCCc1cnc(-c2[c-]cc(C)c(C)c2)nc1.F[P-](F)(F)(F)(F)F.O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1.[Ir]
InChIInChI=1S/C15H17N2.C12H8N2O4.F6P.Ir/c1-4-5-13-9-16-15(17-10-13)14-7-6-11(2)12(3)8-14;15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18;1-7(2,3,4,5)6;/h6,8-10H,4-5H2,1-3H3;1-6H,(H,15,16)(H,17,18);;/q-1;;-1;
InChIKeyZYOKRPVBBXJKFC-UHFFFAOYSA-N
MW806.70 g/mol
LogP8.43
Rot. Bonds6

About 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate

6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate (PubChem CID 160746644) has the molecular formula C27H25F6IrN4O4P-2 and a molecular weight of 806.70 g/mol. Its IUPAC name is 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate.

Molecular Properties

Compound Name6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate
PubChem CID160746644
Molecular FormulaC27H25F6IrN4O4P-2
Molecular Weight806.70 g/mol
Exact Mass807.12
IUPAC Name6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate
SMILESCCCc1cnc(-c2[c-]cc(C)c(C)c2)nc1.F[P-](F)(F)(F)(F)F.O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1.[Ir]
InChIInChI=1S/C15H17N2.C12H8N2O4.F6P.Ir/c1-4-5-13-9-16-15(17-10-13)14-7-6-11(2)12(3)8-14;15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18;1-7(2,3,4,5)6;/h6,8-10H,4-5H2,1-3H3;1-6H,(H,15,16)(H,17,18);;/q-1;;-1;
InChIKeyZYOKRPVBBXJKFC-UHFFFAOYSA-N
XLogP8.43
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.70
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chloro-3-methylphenyl)pyridine-3-carboxylic acid
CID 53223511
6-(4-fluoro-3-methylphenyl)pyridine-3-carboxylic acid
CID 52984088
6-(5-fluoro-2-methylphenyl)pyridine-3-carboxylic acid
CID 53222880
6-(4-ethoxy-2-methylphenyl)pyridine-3-carboxylic acid
CID 53223705
5-decyl-2-(2,4-difluorobenzene-6-id-1-yl)pyrimidine;2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrimidine;2-(4-fluoro-3-methylbenzene-6-id-1-yl)-5-methylpyrimidine;tris(iridium);pent-2-ene-2,4-diol;bis(pyridine-2-carboxylic acid)
CID 160639954
ethane;4-propylbenzoic acid
CID 91047964
2-(3,4-dimethylphenyl)-5-propylpyridine
CID 140847513
bis(6-(3-carboxy-4-methylphenyl)pyridine-3-carboxylic acid);cobalt
CID 176549318
2-[6-(5-ethyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]pyrimidine-5-carboxylic acid
CID 129266826
6-(3,5-dichlorophenyl)pyridine-3-carboxylic acid
CID 24729990
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611

Frequently Asked Questions

What is the IUPAC name of 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate?
The IUPAC name of 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate (CID 160746644) is 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate.
What is the SMILES notation for 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate?
The canonical SMILES for 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate is CCCc1cnc(-c2[c-]cc(C)c(C)c2)nc1.F[P-](F)(F)(F)(F)F.O=C(O)c1ccc(-c2ccc(C(=O)O)cn2)nc1.[Ir].
What is the InChIKey of 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate?
The InChIKey is ZYOKRPVBBXJKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2.C12H8N2O4.F6P.Ir/c1-4-5-13-9-16-15(17-10-13)14-7-6-11(2)12(3)8-14;15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18;1-7(2,3,4,5)6;/h6,8-10H,4-5H2,1-3H3;1-6H,(H,15,16)(H,17,18);;/q-1;;-1;.
What are the key properties of 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate?
6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate has a molecular weight of 806.70 g/mol, XLogP of 8.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;2-(3,4-dimethylbenzene-6-id-1-yl)-5-propylpyrimidine;iridium;hexafluorophosphate is sourced from PubChem (CID 160746644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).