2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)

C171H131Ir2N7O2S2-4 — CID 158725607

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)cccc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C.[Ir].[Ir].c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc34)cc2)cc1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1
InChIInChI=1S/C45H29N3S.C42H26S.C35H30NO.C23H22NO.2C13H12N.2Ir/c1-4-13-30(14-5-1)31-25-27-32(28-26-31)37-21-11-23-39-40-24-12-22-38(42(40)49-41(37)39)35-19-10-20-36(29-35)45-47-43(33-15-6-2-7-16-33)46-44(48-45)34-17-8-3-9-18-34;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;1-23-22-36-32(20-27(23)21-35(2,3)4)31-15-9-14-30-29-13-8-12-28(33(29)37-34(30)31)26-18-16-25(17-19-26)24-10-6-5-7-11-24;1-15-14-24-20(12-16(15)13-23(2,3)4)19-10-7-9-18-17-8-5-6-11-21(17)25-22(18)19;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;/h1-29H;1-26H;5-14,16-20,22H,21H2,1-4H3;5-9,11-12,14H,13H2,1-4H3;2*3-6,8-9H,1-2H3;;/q;;4*-1;;/i;;1D3,21D2;1D3,13D2;2*1D3,2D3;;
InChIKeyDNLVVOQELTUHPX-IDOHMRAXSA-N
MW2786.68 g/mol
LogP47.11
Rot. Bonds23

About 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)

2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) (PubChem CID 158725607) has the molecular formula C171H131Ir2N7O2S2-4 and a molecular weight of 2786.68 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine).

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
PubChem CID158725607
Molecular FormulaC171H131Ir2N7O2S2-4
Molecular Weight2786.68 g/mol
Exact Mass2786.05
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)cccc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C.[Ir].[Ir].c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc34)cc2)cc1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1
InChIInChI=1S/C45H29N3S.C42H26S.C35H30NO.C23H22NO.2C13H12N.2Ir/c1-4-13-30(14-5-1)31-25-27-32(28-26-31)37-21-11-23-39-40-24-12-22-38(42(40)49-41(37)39)35-19-10-20-36(29-35)45-47-43(33-15-6-2-7-16-33)46-44(48-45)34-17-8-3-9-18-34;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;1-23-22-36-32(20-27(23)21-35(2,3)4)31-15-9-14-30-29-13-8-12-28(33(29)37-34(30)31)26-18-16-25(17-19-26)24-10-6-5-7-11-24;1-15-14-24-20(12-16(15)13-23(2,3)4)19-10-7-9-18-17-8-5-6-11-21(17)25-22(18)19;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;/h1-29H;1-26H;5-14,16-20,22H,21H2,1-4H3;5-9,11-12,14H,13H2,1-4H3;2*3-6,8-9H,1-2H3;;/q;;4*-1;;/i;;1D3,21D2;1D3,13D2;2*1D3,2D3;;
InChIKeyDNLVVOQELTUHPX-IDOHMRAXSA-N
XLogP47.11
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms184
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002786.68
LogP ≤ 547.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) (CID 158725607) is 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine).
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)cccc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2ccccc23)cc1C([2H])([2H])C(C)(C)C.[Ir].[Ir].c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cccc34)cc2)cc1.c1ccc(-c2cccc3c2sc2c(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cccc23)cc1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?
The InChIKey is DNLVVOQELTUHPX-IDOHMRAXSA-N. The full InChI is InChI=1S/C45H29N3S.C42H26S.C35H30NO.C23H22NO.2C13H12N.2Ir/c1-4-13-30(14-5-1)31-25-27-32(28-26-31)37-21-11-23-39-40-24-12-22-38(42(40)49-41(37)39)35-19-10-20-36(29-35)45-47-43(33-15-6-2-7-16-33)46-44(48-45)34-17-8-3-9-18-34;1-2-11-27(12-3-1)31-19-9-21-38-39-22-10-20-32(42(39)43-41(31)38)30-14-8-13-28(25-30)29-23-24-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)40(37)26-29;1-23-22-36-32(20-27(23)21-35(2,3)4)31-15-9-14-30-29-13-8-12-28(33(29)37-34(30)31)26-18-16-25(17-19-26)24-10-6-5-7-11-24;1-15-14-24-20(12-16(15)13-23(2,3)4)19-10-7-9-18-17-8-5-6-11-21(17)25-22(18)19;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;/h1-29H;1-26H;5-14,16-20,22H,21H2,1-4H3;5-9,11-12,14H,13H2,1-4H3;2*3-6,8-9H,1-2H3;;/q;;4*-1;;/i;;1D3,21D2;1D3,13D2;2*1D3,2D3;;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) has a molecular weight of 2786.68 g/mol, XLogP of 47.11, 23 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) is sourced from PubChem (CID 158725607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).