CID 59865384

C30H24IrN2O-2 — CID 59865384

IUPAC—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.COc1cc[c-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C18H14N.C12H10NO.Ir/c1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-14-11-6-4-5-10(9-11)12-7-2-3-8-13-12;/h3-6,8-11H,1-2H3;2-4,6-9H,1H3;/q2*-1;
InChIKeyWYHNWTVOFLMYCE-UHFFFAOYSA-N
MW620.75 g/mol
LogP6.90
Rot. Bonds2

About CID 59865384

CID 59865384 (PubChem CID 59865384) has the molecular formula C30H24IrN2O-2 and a molecular weight of 620.75 g/mol.

Molecular Properties

Compound NameCID 59865384
PubChem CID59865384
Molecular FormulaC30H24IrN2O-2
Molecular Weight620.75 g/mol
Exact Mass621.15
IUPAC Name—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.COc1cc[c-]c(-c2ccccn2)c1.[Ir]
InChIInChI=1S/C18H14N.C12H10NO.Ir/c1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-14-11-6-4-5-10(9-11)12-7-2-3-8-13-12;/h3-6,8-11H,1-2H3;2-4,6-9H,1H3;/q2*-1;
InChIKeyWYHNWTVOFLMYCE-UHFFFAOYSA-N
XLogP6.90
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 59865388
CID 59865388
iridium;2-(3-methoxybenzene-6-id-1-yl)pyridine
CID 59865387
CID 59865379
CID 59865379
CID 162695212
CID 162695212
6-bromo-5,5-dimethyl-9H-indeno[1,2-b]pyridin-9-ide;iridium;2-phenylpyridine
CID 59757340
CID 159014324
CID 159014324
CID 159328419
CID 159328419
bis(iridium);isoquinoline-3-carboxylic acid;2-(3-methoxybenzene-6-id-1-yl)pyridine;2-phenylpyridine;quinoline-8-carboxylic acid
CID 161173840
CID 164734122
CID 164734122
CID 163628998
CID 163628998
CID 164745615
CID 164745615
CID 163793470
CID 163793470

Frequently Asked Questions

What is the IUPAC name of CID 59865384?
The IUPAC name of CID 59865384 (CID 59865384) is not available.
What is the SMILES notation for CID 59865384?
The canonical SMILES for CID 59865384 is CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.COc1cc[c-]c(-c2ccccn2)c1.[Ir].
What is the InChIKey of CID 59865384?
The InChIKey is WYHNWTVOFLMYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N.C12H10NO.Ir/c1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-14-11-6-4-5-10(9-11)12-7-2-3-8-13-12;/h3-6,8-11H,1-2H3;2-4,6-9H,1H3;/q2*-1;.
What are the key properties of CID 59865384?
CID 59865384 has a molecular weight of 620.75 g/mol, XLogP of 6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59865384 is sourced from PubChem (CID 59865384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).