CID 172534888

C39H29IrN3O-2 — CID 172534888

IUPAC—
SMILESCC(C)(C)c1cc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)ncn1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H21N2O.C11H8N.Ir/c1-28(2,3)26-15-24(29-16-30-26)21-10-6-9-20-23-13-18-12-11-17-7-4-5-8-19(17)22(18)14-25(23)31-27(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,11-16H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyCJCYMXVTTASGRR-UHFFFAOYSA-N
MW747.90 g/mol
LogP9.99
Rot. Bonds2

About CID 172534888

CID 172534888 (PubChem CID 172534888) has the molecular formula C39H29IrN3O-2 and a molecular weight of 747.90 g/mol.

Molecular Properties

Compound NameCID 172534888
PubChem CID172534888
Molecular FormulaC39H29IrN3O-2
Molecular Weight747.90 g/mol
Exact Mass748.20
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)ncn1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H21N2O.C11H8N.Ir/c1-28(2,3)26-15-24(29-16-30-26)21-10-6-9-20-23-13-18-12-11-17-7-4-5-8-19(17)22(18)14-25(23)31-27(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,11-16H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyCJCYMXVTTASGRR-UHFFFAOYSA-N
XLogP9.99
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.90
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 169040331
CID 169040331
CID 169040326
CID 169040326
CID 172534973
CID 172534973
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine
CID 172534963
CID 176583983
CID 176583983
CID 176583832
CID 176583832
CID 176623932
CID 176623932
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
CID 166044054
CID 166044054
5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169077041
CID 176624417
CID 176624417

Frequently Asked Questions

What is the IUPAC name of CID 172534888?
The IUPAC name of CID 172534888 (CID 172534888) is not available.
What is the SMILES notation for CID 172534888?
The canonical SMILES for CID 172534888 is CC(C)(C)c1cc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)ncn1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 172534888?
The InChIKey is CJCYMXVTTASGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N2O.C11H8N.Ir/c1-28(2,3)26-15-24(29-16-30-26)21-10-6-9-20-23-13-18-12-11-17-7-4-5-8-19(17)22(18)14-25(23)31-27(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,11-16H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 172534888?
CID 172534888 has a molecular weight of 747.90 g/mol, XLogP of 9.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172534888 is sourced from PubChem (CID 172534888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).