4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium

C50H52IrN2SSi-2 — CID 166574501

IUPAC4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C3CCCC3)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C1CCCC1.[Ir]
InChIInChI=1S/C29H24NS.C21H28NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-16-9-11-18(12-10-16)20-14-19(13-17-7-5-6-8-17)21(15-22-20)23(2,3)4;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;9-11,14-15,17H,5-8,13H2,1-4H3;/q2*-1;/i17D2;1D3,13D2;
InChIKeyBTVNMXAINFBQKR-MTBCMPBMSA-N
MW940.39 g/mol
LogP13.45
Rot. Bonds9

About 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium

4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 166574501) has the molecular formula C50H52IrN2SSi-2 and a molecular weight of 940.39 g/mol. Its IUPAC name is 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
PubChem CID166574501
Molecular FormulaC50H52IrN2SSi-2
Molecular Weight940.39 g/mol
Exact Mass940.37
IUPAC Name4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C3CCCC3)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C1CCCC1.[Ir]
InChIInChI=1S/C29H24NS.C21H28NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-16-9-11-18(12-10-16)20-14-19(13-17-7-5-6-8-17)21(15-22-20)23(2,3)4;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;9-11,14-15,17H,5-8,13H2,1-4H3;/q2*-1;/i17D2;1D3,13D2;
InChIKeyBTVNMXAINFBQKR-MTBCMPBMSA-N
XLogP13.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.39
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166578358
4-[cyclohexyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575849
4-(cyclopentylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166574110
4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 166577630
4-(cyclopentylmethyl)-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166578209
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine
CID 169039054
4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166578567
4-(1-deuteriocyclohexyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166575371
4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium
CID 166578359
4-(cyclopentylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166577052
4-(1-cyclopentyl-1,2,2,2-tetradeuterioethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-[4-methyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166576937
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;[4-[6-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-7H-dibenzothiophen-7-id-3-yl]phenyl]-trimethylgermane;iridium
CID 166574833

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium (CID 166574501) is 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])C3CCCC3)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])(c1ccnc(-c2[c-]ccc3c2sc2cc(-c4ccccc4)ccc23)c1)C1CCCC1.[Ir].
What is the InChIKey of 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is BTVNMXAINFBQKR-MTBCMPBMSA-N. The full InChI is InChI=1S/C29H24NS.C21H28NSi.Ir/c1-2-9-22(10-3-1)23-13-14-24-25-11-6-12-26(29(25)31-28(24)19-23)27-18-21(15-16-30-27)17-20-7-4-5-8-20;1-16-9-11-18(12-10-16)20-14-19(13-17-7-5-6-8-17)21(15-22-20)23(2,3)4;/h1-3,6,9-11,13-16,18-20H,4-5,7-8,17H2;9-11,14-15,17H,5-8,13H2,1-4H3;/q2*-1;/i17D2;1D3,13D2;.
What are the key properties of 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium?
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 940.39 g/mol, XLogP of 13.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-[cyclopentyl(dideuterio)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 166574501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).