4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)

C146H175F6Ir3N6O6-3 — CID 159762437

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)
SMILESCC(C)(C)Cc1ccc(-c2cc(F)c(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncn3)c(F)c2)cc1.CC(C)(C)Cc1ccc(-c2ccc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncn3)c(C(F)(F)F)c2)cc1.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cc(-c2ccc(CC(C)(C)C)cc2)cc(F)c1-c1cc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)ncn1.[Ir].[Ir].[Ir]
InChIInChI=1S/C36H34F3N2.C36H36FN2.C35H33F2N2.3C13H24O2.3Ir/c1-34(2,3)21-23-11-13-24(14-12-23)25-15-16-29(31(18-25)36(37,38)39)33-20-32(40-22-41-33)27-17-26-9-7-8-10-28(26)30(19-27)35(4,5)6;1-23-16-27(25-14-12-24(13-15-25)21-35(2,3)4)19-31(37)34(23)33-20-32(38-22-39-33)28-17-26-10-8-9-11-29(26)30(18-28)36(5,6)7;1-34(2,3)20-22-11-13-23(14-12-22)25-17-29(36)33(30(37)18-25)32-19-31(38-21-39-32)26-15-24-9-7-8-10-27(24)28(16-26)35(4,5)6;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h7-16,18-20,22H,21H2,1-6H3;8-16,18-20,22H,21H2,1-7H3;7-14,16-19,21H,20H2,1-6H3;3*9-11,14H,5-8H2,1-4H3;;;/q3*-1;;;;;;
InChIKeyAXAFLIVZUCHSCF-UHFFFAOYSA-N
MW2800.68 g/mol
LogP41.30
Rot. Bonds33

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) (PubChem CID 159762437) has the molecular formula C146H175F6Ir3N6O6-3 and a molecular weight of 2800.68 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium).

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)
PubChem CID159762437
Molecular FormulaC146H175F6Ir3N6O6-3
Molecular Weight2800.68 g/mol
Exact Mass2801.24
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)
SMILESCC(C)(C)Cc1ccc(-c2cc(F)c(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncn3)c(F)c2)cc1.CC(C)(C)Cc1ccc(-c2ccc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncn3)c(C(F)(F)F)c2)cc1.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cc(-c2ccc(CC(C)(C)C)cc2)cc(F)c1-c1cc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)ncn1.[Ir].[Ir].[Ir]
InChIInChI=1S/C36H34F3N2.C36H36FN2.C35H33F2N2.3C13H24O2.3Ir/c1-34(2,3)21-23-11-13-24(14-12-23)25-15-16-29(31(18-25)36(37,38)39)33-20-32(40-22-41-33)27-17-26-9-7-8-10-28(26)30(19-27)35(4,5)6;1-23-16-27(25-14-12-24(13-15-25)21-35(2,3)4)19-31(37)34(23)33-20-32(38-22-39-33)28-17-26-10-8-9-11-29(26)30(18-28)36(5,6)7;1-34(2,3)20-22-11-13-23(14-12-22)25-17-29(36)33(30(37)18-25)32-19-31(38-21-39-32)26-15-24-9-7-8-10-27(24)28(16-26)35(4,5)6;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h7-16,18-20,22H,21H2,1-6H3;8-16,18-20,22H,21H2,1-7H3;7-14,16-19,21H,20H2,1-6H3;3*9-11,14H,5-8H2,1-4H3;;;/q3*-1;;;;;;
InChIKeyAXAFLIVZUCHSCF-UHFFFAOYSA-N
XLogP41.30
TPSA189.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002800.68
LogP ≤ 541.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) (CID 159762437) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium).
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) is CC(C)(C)Cc1ccc(-c2cc(F)c(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncn3)c(F)c2)cc1.CC(C)(C)Cc1ccc(-c2ccc(-c3cc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)ncn3)c(C(F)(F)F)c2)cc1.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cc(-c2ccc(CC(C)(C)C)cc2)cc(F)c1-c1cc(-c2[c-]c3ccccc3c(C(C)(C)C)c2)ncn1.[Ir].[Ir].[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)?
The InChIKey is AXAFLIVZUCHSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N2.C36H36FN2.C35H33F2N2.3C13H24O2.3Ir/c1-34(2,3)21-23-11-13-24(14-12-23)25-15-16-29(31(18-25)36(37,38)39)33-20-32(40-22-41-33)27-17-26-9-7-8-10-28(26)30(19-27)35(4,5)6;1-23-16-27(25-14-12-24(13-15-25)21-35(2,3)4)19-31(37)34(23)33-20-32(38-22-39-33)28-17-26-10-8-9-11-29(26)30(18-28)36(5,6)7;1-34(2,3)20-22-11-13-23(14-12-22)25-17-29(36)33(30(37)18-25)32-19-31(38-21-39-32)26-15-24-9-7-8-10-27(24)28(16-26)35(4,5)6;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h7-16,18-20,22H,21H2,1-6H3;8-16,18-20,22H,21H2,1-7H3;7-14,16-19,21H,20H2,1-6H3;3*9-11,14H,5-8H2,1-4H3;;;/q3*-1;;;;;;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium)?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) has a molecular weight of 2800.68 g/mol, XLogP of 41.30, 33 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2,6-difluorophenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-fluoro-6-methylphenyl]pyrimidine;4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-[4-(2,2-dimethylpropyl)phenyl]-2-(trifluoromethyl)phenyl]pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium) is sourced from PubChem (CID 159762437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).