CID 59865379

C33H24IrN2-2 — CID 59865379

IUPAC—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C18H14N.C15H10N.Ir/c1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-6,8-11H,1-2H3;1-7,9-11H;/q2*-1;
InChIKeyOQNHAGJGINHAKM-UHFFFAOYSA-N
MW640.79 g/mol
LogP8.04
Rot. Bonds1

About CID 59865379

CID 59865379 (PubChem CID 59865379) has the molecular formula C33H24IrN2-2 and a molecular weight of 640.79 g/mol.

Molecular Properties

Compound NameCID 59865379
PubChem CID59865379
Molecular FormulaC33H24IrN2-2
Molecular Weight640.79 g/mol
Exact Mass641.16
IUPAC Name—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C18H14N.C15H10N.Ir/c1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-6,8-11H,1-2H3;1-7,9-11H;/q2*-1;
InChIKeyOQNHAGJGINHAKM-UHFFFAOYSA-N
XLogP8.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 58.04
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

CID 59865388
CID 59865388
CID 163853617
CID 163853617
CID 59865384
CID 59865384
iridium;1-phenylisoquinoline;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170528441
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
CID 159328419
CID 159328419
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766
CID 164745615
CID 164745615
6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline
CID 153446953
CID 163628998
CID 163628998
3-[10,10-dimethyl-9-(1-phenylisoquinolin-3-yl)anthracen-9-yl]-1-phenylisoquinoline;platinum(2+)
CID 140824228

Frequently Asked Questions

What is the IUPAC name of CID 59865379?
The IUPAC name of CID 59865379 (CID 59865379) is not available.
What is the SMILES notation for CID 59865379?
The canonical SMILES for CID 59865379 is CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 59865379?
The InChIKey is OQNHAGJGINHAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N.C15H10N.Ir/c1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-6,8-11H,1-2H3;1-7,9-11H;/q2*-1;.
What are the key properties of CID 59865379?
CID 59865379 has a molecular weight of 640.79 g/mol, XLogP of 8.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59865379 is sourced from PubChem (CID 59865379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).