CID 164803260

C44H31IrN3O-2 — CID 164803260

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)c1cc3c4ccccc4oc3c3c4cc(-c5ccccn5)[c-]cc4n2c13.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H23N2O.C11H8N.Ir/c1-33(2,3)20-12-14-27-22(17-20)23-18-24-21-8-4-5-10-29(21)36-32(24)30-25-16-19(26-9-6-7-15-34-26)11-13-28(25)35(27)31(23)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-18H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeySWCBQCNJXALOCB-UHFFFAOYSA-N
MW809.97 g/mol
LogP11.44
Rot. Bonds2

About CID 164803260

CID 164803260 (PubChem CID 164803260) has the molecular formula C44H31IrN3O-2 and a molecular weight of 809.97 g/mol.

Molecular Properties

Compound NameCID 164803260
PubChem CID164803260
Molecular FormulaC44H31IrN3O-2
Molecular Weight809.97 g/mol
Exact Mass810.21
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)c1cc3c4ccccc4oc3c3c4cc(-c5ccccn5)[c-]cc4n2c13.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H23N2O.C11H8N.Ir/c1-33(2,3)20-12-14-27-22(17-20)23-18-24-21-8-4-5-10-29(21)36-32(24)30-25-16-19(26-9-6-7-15-34-26)11-13-28(25)35(27)31(23)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-18H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeySWCBQCNJXALOCB-UHFFFAOYSA-N
XLogP11.44
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.97
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 168771829
CID 168771829
CID 164803154
CID 164803154
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
24-tert-butyl-19-pyridin-2-yl-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
CID 168771836
CID 164803437
CID 164803437
CID 164803445
CID 164803445
5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine
CID 172534963
2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 164802797
CID 164803221
CID 164803221
CID 164803355
CID 164803355
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 167425271
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159

Frequently Asked Questions

What is the IUPAC name of CID 164803260?
The IUPAC name of CID 164803260 (CID 164803260) is not available.
What is the SMILES notation for CID 164803260?
The canonical SMILES for CID 164803260 is CC(C)(C)c1ccc2c(c1)c1cc3c4ccccc4oc3c3c4cc(-c5ccccn5)[c-]cc4n2c13.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164803260?
The InChIKey is SWCBQCNJXALOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N2O.C11H8N.Ir/c1-33(2,3)20-12-14-27-22(17-20)23-18-24-21-8-4-5-10-29(21)36-32(24)30-25-16-19(26-9-6-7-15-34-26)11-13-28(25)35(27)31(23)30;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-18H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 164803260?
CID 164803260 has a molecular weight of 809.97 g/mol, XLogP of 11.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164803260 is sourced from PubChem (CID 164803260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).