CID 162486024

C36H26IrN2O-2 — CID 162486024

IUPAC—
SMILESCc1ccc(-c2[c-]cc3c(c2)-c2ccccc2-c2ccccc2O3)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C24H16NO.C12H10N.Ir/c1-16-10-12-22(25-15-16)17-11-13-24-21(14-17)19-7-3-2-6-18(19)20-8-4-5-9-23(20)26-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-10,12-15H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyCSFMBQANGUWFQK-UHFFFAOYSA-N
MW694.83 g/mol
LogP9.15
Rot. Bonds2

About CID 162486024

CID 162486024 (PubChem CID 162486024) has the molecular formula C36H26IrN2O-2 and a molecular weight of 694.83 g/mol.

Molecular Properties

Compound NameCID 162486024
PubChem CID162486024
Molecular FormulaC36H26IrN2O-2
Molecular Weight694.83 g/mol
Exact Mass695.17
IUPAC Name—
SMILESCc1ccc(-c2[c-]cc3c(c2)-c2ccccc2-c2ccccc2O3)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C24H16NO.C12H10N.Ir/c1-16-10-12-22(25-15-16)17-11-13-24-21(14-17)19-7-3-2-6-18(19)20-8-4-5-9-23(20)26-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-10,12-15H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyCSFMBQANGUWFQK-UHFFFAOYSA-N
XLogP9.15
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 59.15
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 162486003
CID 162486003
CID 162485985
CID 162485985
tris(iridium);bis(2-(3-methylbenzene-6-id-1-yl)-5-phenylpyridine);bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine;5-phenyl-2-phenylpyridine
CID 158490047
CID 162485824
CID 162485824
CID 169025676
CID 169025676
2-(4-fluoro-3-phenylbenzene-6-id-1-yl)-5-methylpyridine;iridium
CID 58239769
iridium;5-methyl-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506670
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604
iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenyl-4-tetraphenylen-2-ylpyridine
CID 164939579
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624

Frequently Asked Questions

What is the IUPAC name of CID 162486024?
The IUPAC name of CID 162486024 (CID 162486024) is not available.
What is the SMILES notation for CID 162486024?
The canonical SMILES for CID 162486024 is Cc1ccc(-c2[c-]cc3c(c2)-c2ccccc2-c2ccccc2O3)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of CID 162486024?
The InChIKey is CSFMBQANGUWFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NO.C12H10N.Ir/c1-16-10-12-22(25-15-16)17-11-13-24-21(14-17)19-7-3-2-6-18(19)20-8-4-5-9-23(20)26-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-10,12-15H,1H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of CID 162486024?
CID 162486024 has a molecular weight of 694.83 g/mol, XLogP of 9.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162486024 is sourced from PubChem (CID 162486024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).