iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C55H41F3IrN2O2-2 — CID 171468463

IUPACiridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)oc12.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C43H34NO2.C12H7F3N.Ir/c1-26(2)36-23-31(29-15-9-6-10-16-29)24-37(27(3)4)40(36)34-18-12-20-38-42(34)46-43(44-38)35-19-11-17-33-32-22-21-30(25-39(32)45-41(33)35)28-13-7-5-8-14-28;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h5-18,20-27H,1-4H3;1-4,6-8H;/q2*-1;
InChIKeyWHQLJVYNWBDFIX-UHFFFAOYSA-N
MW1011.16 g/mol
LogP16.01
Rot. Bonds7

About iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 171468463) has the molecular formula C55H41F3IrN2O2-2 and a molecular weight of 1011.16 g/mol. Its IUPAC name is iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID171468463
Molecular FormulaC55H41F3IrN2O2-2
Molecular Weight1011.16 g/mol
Exact Mass1011.28
IUPAC Nameiridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)oc12.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir]
InChIInChI=1S/C43H34NO2.C12H7F3N.Ir/c1-26(2)36-23-31(29-15-9-6-10-16-29)24-37(27(3)4)40(36)34-18-12-20-38-42(34)46-43(44-38)35-19-11-17-33-32-22-21-30(25-39(32)45-41(33)35)28-13-7-5-8-14-28;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h5-18,20-27H,1-4H3;1-4,6-8H;/q2*-1;
InChIKeyWHQLJVYNWBDFIX-UHFFFAOYSA-N
XLogP16.01
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.16
LogP ≤ 516.01
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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Frequently Asked Questions

What is the IUPAC name of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 171468463) is iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)oc12.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].
What is the InChIKey of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is WHQLJVYNWBDFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34NO2.C12H7F3N.Ir/c1-26(2)36-23-31(29-15-9-6-10-16-29)24-37(27(3)4)40(36)34-18-12-20-38-42(34)46-43(44-38)35-19-11-17-33-32-22-21-30(25-39(32)45-41(33)35)28-13-7-5-8-14-28;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h5-18,20-27H,1-4H3;1-4,6-8H;/q2*-1;.
What are the key properties of iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 1011.16 g/mol, XLogP of 16.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 171468463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).