CID 59865388

C29H22IrN2-2 — CID 59865388

IUPAC—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H14N.C11H8N.Ir/c1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-6,8-11H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyHYVQQJUAXLIMCR-UHFFFAOYSA-N
MW590.73 g/mol
LogP6.89
Rot. Bonds1

About CID 59865388

CID 59865388 (PubChem CID 59865388) has the molecular formula C29H22IrN2-2 and a molecular weight of 590.73 g/mol.

Molecular Properties

Compound NameCID 59865388
PubChem CID59865388
Molecular FormulaC29H22IrN2-2
Molecular Weight590.73 g/mol
Exact Mass591.14
IUPAC Name—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H14N.C11H8N.Ir/c1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-6,8-11H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyHYVQQJUAXLIMCR-UHFFFAOYSA-N
XLogP6.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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iridium;tris(2-phenylpyridine)
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Frequently Asked Questions

What is the IUPAC name of CID 59865388?
The IUPAC name of CID 59865388 (CID 59865388) is not available.
What is the SMILES notation for CID 59865388?
The canonical SMILES for CID 59865388 is CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 59865388?
The InChIKey is HYVQQJUAXLIMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N.C11H8N.Ir/c1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-6,8-11H,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 59865388?
CID 59865388 has a molecular weight of 590.73 g/mol, XLogP of 6.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59865388 is sourced from PubChem (CID 59865388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).