2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid

C30H25IrN5O6-2 — CID 58401669

IUPAC2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid
SMILESCOc1c[c-]c(-c2cc(CO)ccn2)cn1.O=C(O)c1ccccn1.O=Cc1ccnc(-c2[c-]cc(CO)nc2)c1.[Ir]
InChIInChI=1S/C12H11N2O2.C12H9N2O2.C6H5NO2.Ir/c1-16-12-3-2-10(7-14-12)11-6-9(8-15)4-5-13-11;15-7-9-3-4-13-12(5-9)10-1-2-11(8-16)14-6-10;8-6(9)5-3-1-2-4-7-5;/h3-7,15H,8H2,1H3;2-7,16H,8H2;1-4H,(H,8,9);/q2*-1;;
InChIKeyCCLQJUUEIRYLTD-UHFFFAOYSA-N
MW743.78 g/mol
LogP3.47
Rot. Bonds7

About 2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid

2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid (PubChem CID 58401669) has the molecular formula C30H25IrN5O6-2 and a molecular weight of 743.78 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid
PubChem CID58401669
Molecular FormulaC30H25IrN5O6-2
Molecular Weight743.78 g/mol
Exact Mass744.14
IUPAC Name2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid
SMILESCOc1c[c-]c(-c2cc(CO)ccn2)cn1.O=C(O)c1ccccn1.O=Cc1ccnc(-c2[c-]cc(CO)nc2)c1.[Ir]
InChIInChI=1S/C12H11N2O2.C12H9N2O2.C6H5NO2.Ir/c1-16-12-3-2-10(7-14-12)11-6-9(8-15)4-5-13-11;15-7-9-3-4-13-12(5-9)10-1-2-11(8-16)14-6-10;8-6(9)5-3-1-2-4-7-5;/h3-7,15H,8H2,1H3;2-7,16H,8H2;1-4H,(H,8,9);/q2*-1;;
InChIKeyCCLQJUUEIRYLTD-UHFFFAOYSA-N
XLogP3.47
TPSA168.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.78
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid with MolForge

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Related Compounds

iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid
CID 58401447
4-formylpyridine-2-carboxylic acid;hydrochloride
CID 146082186
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-pyridinyl]pyridine;[4-[(E)-2-[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]phenyl]methanol;2-pyridin-2-ylpyridine;ruthenium
CID 166511335
gadolinium;pyridine-2-carboxylic acid
CID 175231422
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
(Z)-4-ethyl-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;[2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;platinum
CID 58401694
2-(hydroxymethyl)pyridine-4-carbaldehyde
CID 57336677
hafnium;pyridine-2-carboxylic acid
CID 175130925
pyridine-2-carboxylic acid;tungsten
CID 88770661
CID 173156131
CID 173156131
europium;pyridine-2-carboxylic acid
CID 174808227
CID 175246691
CID 175246691

Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid?
The IUPAC name of 2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid (CID 58401669) is 2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid?
The canonical SMILES for 2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid is COc1c[c-]c(-c2cc(CO)ccn2)cn1.O=C(O)c1ccccn1.O=Cc1ccnc(-c2[c-]cc(CO)nc2)c1.[Ir].
What is the InChIKey of 2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid?
The InChIKey is CCLQJUUEIRYLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N2O2.C12H9N2O2.C6H5NO2.Ir/c1-16-12-3-2-10(7-14-12)11-6-9(8-15)4-5-13-11;15-7-9-3-4-13-12(5-9)10-1-2-11(8-16)14-6-10;8-6(9)5-3-1-2-4-7-5;/h3-7,15H,8H2,1H3;2-7,16H,8H2;1-4H,(H,8,9);/q2*-1;;.
What are the key properties of 2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid?
2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid has a molecular weight of 743.78 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)-4H-pyridin-4-id-3-yl]pyridine-4-carbaldehyde;iridium;[2-(6-methoxy-4H-pyridin-4-id-3-yl)-4-pyridinyl]methanol;pyridine-2-carboxylic acid is sourced from PubChem (CID 58401669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).