1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid

C31H26IrN3O4- — CID 58401319

IUPAC1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid
SMILESCNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C25H21N2O2.C6H5NO2.Ir/c1-26-18-19-14-15-27-24(16-19)23-13-12-22(28-20-8-4-2-5-9-20)17-25(23)29-21-10-6-3-7-11-21;8-6(9)5-3-1-2-4-7-5;/h2-12,14-17,26H,18H2,1H3;1-4H,(H,8,9);/q-1;;
InChIKeySAYQODVKSCQDER-UHFFFAOYSA-N
MW696.78 g/mol
LogP6.63
Rot. Bonds8

About 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid

1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid (PubChem CID 58401319) has the molecular formula C31H26IrN3O4- and a molecular weight of 696.78 g/mol. Its IUPAC name is 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid
PubChem CID58401319
Molecular FormulaC31H26IrN3O4-
Molecular Weight696.78 g/mol
Exact Mass697.16
IUPAC Name1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid
SMILESCNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C25H21N2O2.C6H5NO2.Ir/c1-26-18-19-14-15-27-24(16-19)23-13-12-22(28-20-8-4-2-5-9-20)17-25(23)29-21-10-6-3-7-11-21;8-6(9)5-3-1-2-4-7-5;/h2-12,14-17,26H,18H2,1H3;1-4H,(H,8,9);/q-1;;
InChIKeySAYQODVKSCQDER-UHFFFAOYSA-N
XLogP6.63
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.78
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide
CID 153433092
2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
CID 153433146
tetrakis(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid
CID 157763976
Methyl 5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate;5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 158611495
Bis([3-(difluoromethoxy)phenyl]methanamine);pyridine;pyridine-2,4-dicarboxylic acid
CID 171925931
5-(4-Ethenylphenoxy)pyridine-2-carboxylic acid;2-phenylpyridine;platinum
CID 21053270
(E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 22148075
Iridium;2-(4-methoxybenzene-6-id-1-yl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoxaline;pyridine-2-carboxylic acid
CID 57567884
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;4-(2-ethoxyethoxy)pyridine-2-carboxylic acid;iridium
CID 57816007
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;3-[(3-methoxycarbonylphenyl)methoxy]pyridine-2-carboxylic acid
CID 57824257
6-[2-(2-Phenylmethoxy-3-pyridinyl)cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862065
2-(2,4-Dimethoxybenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-carboxylic acid
CID 57872587

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid (CID 58401319) is 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid is CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid?
The InChIKey is SAYQODVKSCQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O2.C6H5NO2.Ir/c1-26-18-19-14-15-27-24(16-19)23-13-12-22(28-20-8-4-2-5-9-20)17-25(23)29-21-10-6-3-7-11-21;8-6(9)5-3-1-2-4-7-5;/h2-12,14-17,26H,18H2,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid?
1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid has a molecular weight of 696.78 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58401319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).