6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine)

C34H32IrN3O7S-3 — CID 58352552

IUPAC6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine)
SMILESO=C(O)c1ncccc1OCCCCCCOS(=O)(=O)[O-].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H17NO7S.2C11H8N.Ir/c14-12(15)11-10(6-5-7-13-11)19-8-3-1-2-4-9-20-21(16,17)18;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-7H,1-4,8-9H2,(H,14,15)(H,16,17,18);2*1-6,8-9H;/q;2*-1;/p-1
InChIKeyLMTFQXNEZJGTIL-UHFFFAOYSA-M
MW818.93 g/mol
LogP6.29
Rot. Bonds12

About 6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine)

6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine) (PubChem CID 58352552) has the molecular formula C34H32IrN3O7S-3 and a molecular weight of 818.93 g/mol. Its IUPAC name is 6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine)
PubChem CID58352552
Molecular FormulaC34H32IrN3O7S-3
Molecular Weight818.93 g/mol
Exact Mass819.16
IUPAC Name6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine)
SMILESO=C(O)c1ncccc1OCCCCCCOS(=O)(=O)[O-].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H17NO7S.2C11H8N.Ir/c14-12(15)11-10(6-5-7-13-11)19-8-3-1-2-4-9-20-21(16,17)18;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-7H,1-4,8-9H2,(H,14,15)(H,16,17,18);2*1-6,8-9H;/q;2*-1;/p-1
InChIKeyLMTFQXNEZJGTIL-UHFFFAOYSA-M
XLogP6.29
TPSA151.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.93
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[3,5-Bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid
CID 102457695
CID 57610391
CID 57610391
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-pent-4-enoxypyridine-2-carboxylic acid
CID 57610395
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;3-pentoxypyridine-2-carboxylic acid
CID 57610401
Azanide;carbanide;iridium;3-pent-4-enoxypyridine-2-carboxylic acid
CID 57610405
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;3-methoxypyridine-2-carboxylic acid
CID 57711857
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;3-[(3-methoxycarbonylphenyl)methoxy]pyridine-2-carboxylic acid
CID 57824257
2-(2,4-Dimethoxybenzene-6-id-1-yl)-4-methoxypyridine;iridium;pyridine-2-carboxylic acid
CID 57872587
2-(2,4-diphenoxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyridine-2-carboxylic acid
CID 57873067
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;iridium;3-(2-methylprop-2-enoyloxy)pyridine-2-carboxylic acid
CID 57958059
3-(6-Hydroxyhexoxy)pyridine-2-carboxylic acid;iridium;bis(2-phenylpyridine)
CID 58352533
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);3-[(4-ethenylphenyl)methoxy]pyridine-2-carboxylic acid;iridium
CID 58914246

Frequently Asked Questions

What is the IUPAC name of 6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine)?
The IUPAC name of 6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine) (CID 58352552) is 6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine).
What is the SMILES notation for 6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine)?
The canonical SMILES for 6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine) is O=C(O)c1ncccc1OCCCCCCOS(=O)(=O)[O-].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine)?
The InChIKey is LMTFQXNEZJGTIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO7S.2C11H8N.Ir/c14-12(15)11-10(6-5-7-13-11)19-8-3-1-2-4-9-20-21(16,17)18;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-7H,1-4,8-9H2,(H,14,15)(H,16,17,18);2*1-6,8-9H;/q;2*-1;/p-1.
What are the key properties of 6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine)?
6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine) has a molecular weight of 818.93 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-carboxy-3-pyridinyl)oxy]hexyl sulfate;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 58352552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).