CID 169025676

C34H24IrN2O-2 — CID 169025676

IUPAC—
SMILESCc1ccc(-c2[c-]ccc3c2Oc2cccc4cccc-3c24)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C22H14NO.C12H10N.Ir/c1-14-11-12-19(23-13-14)18-9-4-8-17-16-7-2-5-15-6-3-10-20(21(15)16)24-22(17)18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-8,10-13H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyVRXHUNDEFFZPMD-UHFFFAOYSA-N
MW668.80 g/mol
LogP8.64
Rot. Bonds2

About CID 169025676

CID 169025676 (PubChem CID 169025676) has the molecular formula C34H24IrN2O-2 and a molecular weight of 668.80 g/mol.

Molecular Properties

Compound NameCID 169025676
PubChem CID169025676
Molecular FormulaC34H24IrN2O-2
Molecular Weight668.80 g/mol
Exact Mass669.15
IUPAC Name—
SMILESCc1ccc(-c2[c-]ccc3c2Oc2cccc4cccc-3c24)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C22H14NO.C12H10N.Ir/c1-14-11-12-19(23-13-14)18-9-4-8-17-16-7-2-5-15-6-3-10-20(21(15)16)24-22(17)18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-8,10-13H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyVRXHUNDEFFZPMD-UHFFFAOYSA-N
XLogP8.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 58.64
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

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iridium;5-methyl-2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 155608840
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
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bis(iridium);2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
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Frequently Asked Questions

What is the IUPAC name of CID 169025676?
The IUPAC name of CID 169025676 (CID 169025676) is not available.
What is the SMILES notation for CID 169025676?
The canonical SMILES for CID 169025676 is Cc1ccc(-c2[c-]ccc3c2Oc2cccc4cccc-3c24)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of CID 169025676?
The InChIKey is VRXHUNDEFFZPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14NO.C12H10N.Ir/c1-14-11-12-19(23-13-14)18-9-4-8-17-16-7-2-5-15-6-3-10-20(21(15)16)24-22(17)18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-8,10-13H,1H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of CID 169025676?
CID 169025676 has a molecular weight of 668.80 g/mol, XLogP of 8.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169025676 is sourced from PubChem (CID 169025676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).