iridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole

C57H45F3IrN2O2+ — CID 171468483

IUPACiridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)oc12.[CH2-]c1cc(C(F)(F)F)ccc1-c1cccc[n+]1[CH2-].[Ir+3]
InChIInChI=1S/C43H34NO2.C14H11F3N.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;1-10-9-11(14(15,16)17)6-7-12(10)13-5-3-4-8-18(13)2;/h5-18,20-27H,1-4H3;3-9H,1-2H2;/q2*-1;+3
InChIKeyPFBCHUVYJGHEGN-UHFFFAOYSA-N
MW1039.21 g/mol
LogP15.92
Rot. Bonds7

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

iridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 171468483) has the molecular formula C57H45F3IrN2O2+ and a molecular weight of 1039.21 g/mol. Its IUPAC name is iridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Nameiridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole
PubChem CID171468483
Molecular FormulaC57H45F3IrN2O2+
Molecular Weight1039.21 g/mol
Exact Mass1039.31
IUPAC Nameiridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)oc12.[CH2-]c1cc(C(F)(F)F)ccc1-c1cccc[n+]1[CH2-].[Ir+3]
InChIInChI=1S/C43H34NO2.C14H11F3N.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;1-10-9-11(14(15,16)17)6-7-12(10)13-5-3-4-8-18(13)2;/h5-18,20-27H,1-4H3;3-9H,1-2H2;/q2*-1;+3
InChIKeyPFBCHUVYJGHEGN-UHFFFAOYSA-N
XLogP15.92
TPSA43.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.21
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of iridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole (CID 171468483) is iridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for iridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for iridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3[c-]ccc4c3oc3cc(-c5ccccc5)ccc34)oc12.[CH2-]c1cc(C(F)(F)F)ccc1-c1cccc[n+]1[CH2-].[Ir+3].
What is the InChIKey of iridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is PFBCHUVYJGHEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34NO2.C14H11F3N.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;1-10-9-11(14(15,16)17)6-7-12(10)13-5-3-4-8-18(13)2;/h5-18,20-27H,1-4H3;3-9H,1-2H2;/q2*-1;+3.
What are the key properties of iridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole?
iridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 1039.21 g/mol, XLogP of 15.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-methanidyl-2-[2-methanidyl-4-(trifluoromethyl)phenyl]pyridin-1-ium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 171468483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).