2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)

C167H119Ir2N7O2S2-4 — CID 158320257

IUPAC2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;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-]ccc3c2oc2c4ccccc4ccc32)cc1-c1cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1C([2H])([2H])[2H].[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.C31H24NO.C23H16NO.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;1-18-14-20(3)27(15-19(18)2)28-16-29(32-17-21(28)4)26-11-7-10-24-25-13-12-22-8-5-6-9-23(22)30(25)33-31(24)26;1-14-12-21(24-13-15(14)2)20-9-5-8-18-19-11-10-16-6-3-4-7-17(16)22(19)25-23(18)20;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;/h1-29H;1-26H;5-10,12-17H,1-4H3;3-8,10-13H,1-2H3;2*3-6,8-9H,1-2H3;;/q;;4*-1;;/i;;1D3,2D3,3D3,4D3;3*1D3,2D3;;
InChIKeyMKODAIFFJINURB-DOVFFJOKSA-N
MW2734.59 g/mol
LogP45.80
Rot. Bonds24

About 2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)

2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) (PubChem CID 158320257) has the molecular formula C167H119Ir2N7O2S2-4 and a molecular weight of 2734.59 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine).

Molecular Properties

Compound Name2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)
PubChem CID158320257
Molecular FormulaC167H119Ir2N7O2S2-4
Molecular Weight2734.59 g/mol
Exact Mass2734.00
IUPAC Name2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;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-]ccc3c2oc2c4ccccc4ccc32)cc1-c1cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1C([2H])([2H])[2H].[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.C31H24NO.C23H16NO.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;1-18-14-20(3)27(15-19(18)2)28-16-29(32-17-21(28)4)26-11-7-10-24-25-13-12-22-8-5-6-9-23(22)30(25)33-31(24)26;1-14-12-21(24-13-15(14)2)20-9-5-8-18-19-11-10-16-6-3-4-7-17(16)22(19)25-23(18)20;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;/h1-29H;1-26H;5-10,12-17H,1-4H3;3-8,10-13H,1-2H3;2*3-6,8-9H,1-2H3;;/q;;4*-1;;/i;;1D3,2D3,3D3,4D3;3*1D3,2D3;;
InChIKeyMKODAIFFJINURB-DOVFFJOKSA-N
XLogP45.80
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002734.59
LogP ≤ 545.80
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 2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;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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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?
The IUPAC name of 2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine) (CID 158320257) is 2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;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 2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?
The canonical SMILES for 2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;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-]ccc3c2oc2c4ccccc4ccc32)cc1-c1cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1C([2H])([2H])[2H].[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 2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?
The InChIKey is MKODAIFFJINURB-DOVFFJOKSA-N. The full InChI is InChI=1S/C45H29N3S.C42H26S.C31H24NO.C23H16NO.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;1-18-14-20(3)27(15-19(18)2)28-16-29(32-17-21(28)4)26-11-7-10-24-25-13-12-22-8-5-6-9-23(22)30(25)33-31(24)26;1-14-12-21(24-13-15(14)2)20-9-5-8-18-19-11-10-16-6-3-4-7-17(16)22(19)25-23(18)20;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;/h1-29H;1-26H;5-10,12-17H,1-4H3;3-8,10-13H,1-2H3;2*3-6,8-9H,1-2H3;;/q;;4*-1;;/i;;1D3,2D3,3D3,4D3;3*1D3,2D3;;.
What are the key properties of 2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;4-phenyl-6-(3-triphenylen-2-ylphenyl)dibenzothiophene;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine)?
2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;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 2734.59 g/mol, XLogP of 45.80, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;bis(iridium);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)-4-[2,4,5-tris(trideuteriomethyl)phenyl]pyridine;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 158320257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).