CID 169291867

C43H40IrN2O2Si-2 — CID 169291867

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]c3oc4ccccc4c3c3c2oc2ccccc23)cc1CC(C)(C)C.[Ir]
InChIInChI=1S/C29H24NO2.C14H16NSi.Ir/c1-17-16-30-22(13-18(17)15-29(2,3)4)21-14-25-26(19-9-5-7-11-23(19)31-25)27-20-10-6-8-12-24(20)32-28(21)27;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-13,16H,15H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyKTQQFALCUJZEGS-UHFFFAOYSA-N
MW837.11 g/mol
LogP11.34
Rot. Bonds4

About CID 169291867

CID 169291867 (PubChem CID 169291867) has the molecular formula C43H40IrN2O2Si-2 and a molecular weight of 837.11 g/mol.

Molecular Properties

Compound NameCID 169291867
PubChem CID169291867
Molecular FormulaC43H40IrN2O2Si-2
Molecular Weight837.11 g/mol
Exact Mass837.25
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]c3oc4ccccc4c3c3c2oc2ccccc23)cc1CC(C)(C)C.[Ir]
InChIInChI=1S/C29H24NO2.C14H16NSi.Ir/c1-17-16-30-22(13-18(17)15-29(2,3)4)21-14-25-26(19-9-5-7-11-23(19)31-25)27-20-10-6-8-12-24(20)32-28(21)27;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-13,16H,15H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyKTQQFALCUJZEGS-UHFFFAOYSA-N
XLogP11.34
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.11
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 169291860
CID 169291860
4-(2,2-dimethylpropyl)-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576847
[4-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine
CID 164796899
iridium;5-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-[3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propyl]-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane
CID 164796923
[6-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162498233
2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829696
6-tert-butyl-3-phenyl-[1]benzofuro[3,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 169291733
iridium;3-methyl-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-c]pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156657863
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522654
4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162708620
4-tert-butyl-5-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171435891
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-1-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522725

Frequently Asked Questions

What is the IUPAC name of CID 169291867?
The IUPAC name of CID 169291867 (CID 169291867) is not available.
What is the SMILES notation for CID 169291867?
The canonical SMILES for CID 169291867 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]c3oc4ccccc4c3c3c2oc2ccccc23)cc1CC(C)(C)C.[Ir].
What is the InChIKey of CID 169291867?
The InChIKey is KTQQFALCUJZEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24NO2.C14H16NSi.Ir/c1-17-16-30-22(13-18(17)15-29(2,3)4)21-14-25-26(19-9-5-7-11-23(19)31-25)27-20-10-6-8-12-24(20)32-28(21)27;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-13,16H,15H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 169291867?
CID 169291867 has a molecular weight of 837.11 g/mol, XLogP of 11.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169291867 is sourced from PubChem (CID 169291867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).