CID 154600612

C48H28F3IrN3O-2 — CID 154600612

IUPAC—
SMILESFC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1
InChIInChI=1S/C29H16NO.C19H12F3N2.Ir/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;/h1-11,13-17H;1-7,9-11H,12H2;/q2*-1;
InChIKeyWLERRCCYLOIJCQ-UHFFFAOYSA-N
MW911.98 g/mol
LogP13.12
Rot. Bonds3

About CID 154600612

CID 154600612 (PubChem CID 154600612) has the molecular formula C48H28F3IrN3O-2 and a molecular weight of 911.98 g/mol.

Molecular Properties

Compound NameCID 154600612
PubChem CID154600612
Molecular FormulaC48H28F3IrN3O-2
Molecular Weight911.98 g/mol
Exact Mass912.18
IUPAC Name—
SMILESFC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1
InChIInChI=1S/C29H16NO.C19H12F3N2.Ir/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;/h1-11,13-17H;1-7,9-11H,12H2;/q2*-1;
InChIKeyWLERRCCYLOIJCQ-UHFFFAOYSA-N
XLogP13.12
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.98
LogP ≤ 513.12
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

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CID 159075298
iridium(3+);9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500210
2-(3H-dibenzofuran-3-id-2-yl)-5-methyl-4-(pyridin-4-ylmethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162710128
CID 166044002
CID 166044002
2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyridine;2-(3H-dibenzofuran-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzofuran-3-id-2-yl)-5-methylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;tetrakis(iridium);tetrakis(4-methyl-5-phenyl-2-phenylpyridine)
CID 162181234
4-tert-butyl-2-(3H-dibenzofuran-3-id-2-yl)pyridine;2-[2-[dideuterio(phenyl)methyl]benzene-6-id-1-yl]pyridine;iridium
CID 162710170
iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 140825794
iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686914
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 166044015
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686685
iridium;4-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686775
iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500152

Frequently Asked Questions

What is the IUPAC name of CID 154600612?
The IUPAC name of CID 154600612 (CID 154600612) is not available.
What is the SMILES notation for CID 154600612?
The canonical SMILES for CID 154600612 is FC(F)(F)Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.
What is the InChIKey of CID 154600612?
The InChIKey is WLERRCCYLOIJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16NO.C19H12F3N2.Ir/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;20-19(21,22)12-24-17-10-2-1-6-13(17)14-7-5-8-15(18(14)24)16-9-3-4-11-23-16;/h1-11,13-17H;1-7,9-11H,12H2;/q2*-1;.
What are the key properties of CID 154600612?
CID 154600612 has a molecular weight of 911.98 g/mol, XLogP of 13.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154600612 is sourced from PubChem (CID 154600612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).