[6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine

C103H90Ir2N4OSSi2-4 — CID 163646397

IUPAC[6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])c3ccccc3)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cc(-c2[c-]cc3oc4ccc5ccccc5c4c3c2)ncc1-c1ccccc1.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C.[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]cc3sc4cc5ccccc5cc4c3c2)c1.[Ir].[Ir]
InChIInChI=1S/C28H18NO.C28H18NS.C25H30NSi.C22H24NSi.2Ir/c1-18-15-25(29-17-24(18)19-7-3-2-4-8-19)21-12-13-26-23(16-21)28-22-10-6-5-9-20(22)11-14-27(28)30-26;1-2-6-19(7-3-1)14-20-12-13-29-26(15-20)23-10-11-27-24(17-23)25-16-21-8-4-5-9-22(21)18-28(25)30-27;1-25(2,3)22-14-10-13-20(16-22)23-17-21(15-19-11-8-7-9-12-19)24(18-26-23)27(4,5)6;1-17-10-12-19(13-11-17)21-15-20(14-18-8-6-5-7-9-18)22(16-23-21)24(2,3)4;;/h2-11,13-17H,1H3;1-9,11-13,15-18H,14H2;7-12,14,16-18H,15H2,1-6H3;5-12,15-16H,14H2,1-4H3;;/q4*-1;;/i1D3;14D2;15D2;1D3,14D2;;
InChIKeyIAEDLQROOKNCKL-ZRGKPPTFSA-N
MW1884.63 g/mol
LogP26.21
Rot. Bonds15

About [6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine

[6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine (PubChem CID 163646397) has the molecular formula C103H90Ir2N4OSSi2-4 and a molecular weight of 1884.63 g/mol. Its IUPAC name is [6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name[6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine
PubChem CID163646397
Molecular FormulaC103H90Ir2N4OSSi2-4
Molecular Weight1884.63 g/mol
Exact Mass1884.64
IUPAC Name[6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])c3ccccc3)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cc(-c2[c-]cc3oc4ccc5ccccc5c4c3c2)ncc1-c1ccccc1.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C.[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]cc3sc4cc5ccccc5cc4c3c2)c1.[Ir].[Ir]
InChIInChI=1S/C28H18NO.C28H18NS.C25H30NSi.C22H24NSi.2Ir/c1-18-15-25(29-17-24(18)19-7-3-2-4-8-19)21-12-13-26-23(16-21)28-22-10-6-5-9-20(22)11-14-27(28)30-26;1-2-6-19(7-3-1)14-20-12-13-29-26(15-20)23-10-11-27-24(17-23)25-16-21-8-4-5-9-22(21)18-28(25)30-27;1-25(2,3)22-14-10-13-20(16-22)23-17-21(15-19-11-8-7-9-12-19)24(18-26-23)27(4,5)6;1-17-10-12-19(13-11-17)21-15-20(14-18-8-6-5-7-9-18)22(16-23-21)24(2,3)4;;/h2-11,13-17H,1H3;1-9,11-13,15-18H,14H2;7-12,14,16-18H,15H2,1-6H3;5-12,15-16H,14H2,1-4H3;;/q4*-1;;/i1D3;14D2;15D2;1D3,14D2;;
InChIKeyIAEDLQROOKNCKL-ZRGKPPTFSA-N
XLogP26.21
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001884.63
LogP ≤ 526.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine?
The IUPAC name of [6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine (CID 163646397) is [6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine.
What is the SMILES notation for [6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine?
The canonical SMILES for [6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])c3ccccc3)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cc(-c2[c-]cc3oc4ccc5ccccc5c4c3c2)ncc1-c1ccccc1.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]ccc(C(C)(C)C)c2)ncc1[Si](C)(C)C.[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]cc3sc4cc5ccccc5cc4c3c2)c1.[Ir].[Ir].
What is the InChIKey of [6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine?
The InChIKey is IAEDLQROOKNCKL-ZRGKPPTFSA-N. The full InChI is InChI=1S/C28H18NO.C28H18NS.C25H30NSi.C22H24NSi.2Ir/c1-18-15-25(29-17-24(18)19-7-3-2-4-8-19)21-12-13-26-23(16-21)28-22-10-6-5-9-20(22)11-14-27(28)30-26;1-2-6-19(7-3-1)14-20-12-13-29-26(15-20)23-10-11-27-24(17-23)25-16-21-8-4-5-9-22(21)18-28(25)30-27;1-25(2,3)22-14-10-13-20(16-22)23-17-21(15-19-11-8-7-9-12-19)24(18-26-23)27(4,5)6;1-17-10-12-19(13-11-17)21-15-20(14-18-8-6-5-7-9-18)22(16-23-21)24(2,3)4;;/h2-11,13-17H,1H3;1-9,11-13,15-18H,14H2;7-12,14,16-18H,15H2,1-6H3;5-12,15-16H,14H2,1-4H3;;/q4*-1;;/i1D3;14D2;15D2;1D3,14D2;;.
What are the key properties of [6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine?
[6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine has a molecular weight of 1884.63 g/mol, XLogP of 26.21, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]-3-pyridinyl]-trimethylsilane;4-[dideuterio(phenyl)methyl]-2-(3H-naphtho[2,3-b][1]benzothiol-3-id-2-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;bis(iridium);2-(9H-naphtho[2,1-b][1]benzofuran-9-id-10-yl)-5-phenyl-4-(trideuteriomethyl)pyridine is sourced from PubChem (CID 163646397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).