5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium

C73H65F12IrN3O-2 — CID 169076397

IUPAC5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
SMILESCC(C)c1cc(-c2ccc(C3CCC(C(F)(F)F)(C(F)(F)F)CC3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccc(-c4ccccc4)cc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])C3CCC(C(F)(F)F)(C(F)(F)F)CC3)cn2)cc1.[Ir]
InChIInChI=1S/C51H43F6N2O.C22H22F6N.Ir/c1-30(2)40-28-37(34-19-17-33(18-20-34)35-23-25-49(26-24-35,50(52,53)54)51(55,56)57)29-41(31(3)4)46(40)59-44-16-9-8-15-43(44)58-48(59)39-14-10-13-38-42-27-36(32-11-6-5-7-12-32)21-22-45(42)60-47(38)39;1-14-3-5-17(6-4-14)19-11-15(2)18(13-29-19)12-16-7-9-20(10-8-16,21(23,24)25)22(26,27)28;/h5-13,15-22,27-31,35H,23-26H2,1-4H3;3-5,11,13,16H,7-10,12H2,1-2H3;/q2*-1;/i;1D3,2D3,12D2;
InChIKeyKTSFCVWTLADRHX-KHVOAAQASA-N
MW1428.58 g/mol
LogP22.75
Rot. Bonds12

About 5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium

5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium (PubChem CID 169076397) has the molecular formula C73H65F12IrN3O-2 and a molecular weight of 1428.58 g/mol. Its IUPAC name is 5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium.

Molecular Properties

Compound Name5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
PubChem CID169076397
Molecular FormulaC73H65F12IrN3O-2
Molecular Weight1428.58 g/mol
Exact Mass1428.51
IUPAC Name5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
SMILESCC(C)c1cc(-c2ccc(C3CCC(C(F)(F)F)(C(F)(F)F)CC3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccc(-c4ccccc4)cc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])C3CCC(C(F)(F)F)(C(F)(F)F)CC3)cn2)cc1.[Ir]
InChIInChI=1S/C51H43F6N2O.C22H22F6N.Ir/c1-30(2)40-28-37(34-19-17-33(18-20-34)35-23-25-49(26-24-35,50(52,53)54)51(55,56)57)29-41(31(3)4)46(40)59-44-16-9-8-15-43(44)58-48(59)39-14-10-13-38-42-27-36(32-11-6-5-7-12-32)21-22-45(42)60-47(38)39;1-14-3-5-17(6-4-14)19-11-15(2)18(13-29-19)12-16-7-9-20(10-8-16,21(23,24)25)22(26,27)28;/h5-13,15-22,27-31,35H,23-26H2,1-4H3;3-5,11,13,16H,7-10,12H2,1-2H3;/q2*-1;/i;1D3,2D3,12D2;
InChIKeyKTSFCVWTLADRHX-KHVOAAQASA-N
XLogP22.75
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001428.58
LogP ≤ 522.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?
The IUPAC name of 5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium (CID 169076397) is 5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium.
What is the SMILES notation for 5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?
The canonical SMILES for 5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium is CC(C)c1cc(-c2ccc(C3CCC(C(F)(F)F)(C(F)(F)F)CC3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccc(-c4ccccc4)cc23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])C3CCC(C(F)(F)F)(C(F)(F)F)CC3)cn2)cc1.[Ir].
What is the InChIKey of 5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?
The InChIKey is KTSFCVWTLADRHX-KHVOAAQASA-N. The full InChI is InChI=1S/C51H43F6N2O.C22H22F6N.Ir/c1-30(2)40-28-37(34-19-17-33(18-20-34)35-23-25-49(26-24-35,50(52,53)54)51(55,56)57)29-41(31(3)4)46(40)59-44-16-9-8-15-43(44)58-48(59)39-14-10-13-38-42-27-36(32-11-6-5-7-12-32)21-22-45(42)60-47(38)39;1-14-3-5-17(6-4-14)19-11-15(2)18(13-29-19)12-16-7-9-20(10-8-16,21(23,24)25)22(26,27)28;/h5-13,15-22,27-31,35H,23-26H2,1-4H3;3-5,11,13,16H,7-10,12H2,1-2H3;/q2*-1;/i;1D3,2D3,12D2;.
What are the key properties of 5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium?
5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium has a molecular weight of 1428.58 g/mol, XLogP of 22.75, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,4-bis(trifluoromethyl)cyclohexyl]-dideuteriomethyl]-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;1-[4-[4-[4,4-bis(trifluoromethyl)cyclohexyl]phenyl]-2,6-di(propan-2-yl)phenyl]-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium is sourced from PubChem (CID 169076397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).