4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

C44H44IrN2SSi-2 — CID 165171157

IUPAC4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
SMILESCc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1cc2sc3c(-c4cc(C([2H])(C)C(=C)C)ccn4)[c-]ccc3c2c2ccccc12.[Ir]
InChIInChI=1S/C29H26NS.C15H18NSi.Ir/c1-17(2)19(5)20-13-14-30-26(15-20)23-11-8-12-24-28-22-10-7-6-9-21(22)25(18(3)4)16-27(28)31-29(23)24;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h6-10,12-16,18-19H,1H2,2-5H3;5-8,10-11H,1-4H3;/q2*-1;/i18D,19D;;
InChIKeyIHKZCDWGZOAQQN-HRLVLXFZSA-N
MW855.23 g/mol
LogP12.27
Rot. Bonds6

About 4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane

4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (PubChem CID 165171157) has the molecular formula C44H44IrN2SSi-2 and a molecular weight of 855.23 g/mol. Its IUPAC name is 4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
PubChem CID165171157
Molecular FormulaC44H44IrN2SSi-2
Molecular Weight855.23 g/mol
Exact Mass855.28
IUPAC Name4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
SMILESCc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1cc2sc3c(-c4cc(C([2H])(C)C(=C)C)ccn4)[c-]ccc3c2c2ccccc12.[Ir]
InChIInChI=1S/C29H26NS.C15H18NSi.Ir/c1-17(2)19(5)20-13-14-30-26(15-20)23-11-8-12-24-28-22-10-7-6-9-21(22)25(18(3)4)16-27(28)31-29(23)24;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h6-10,12-16,18-19H,1H2,2-5H3;5-8,10-11H,1-4H3;/q2*-1;/i18D,19D;;
InChIKeyIHKZCDWGZOAQQN-HRLVLXFZSA-N
XLogP12.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.23
LogP ≤ 512.27
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane with MolForge

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Related Compounds

4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170984
4-(2-deuteriopropan-2-yl)-2-(1-methyl-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171082
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170813
4-(2-deuteriopropan-2-yl)-2-[7-(3-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171233
CID 165171493
CID 165171493
4-(2-deuteriopropan-2-yl)-2-(6,8-dimethyl-7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170894
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166576990
[1-deuterio-1-[2-(7-fluoro-8-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-pyridinyl]ethyl]-trimethylsilane;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171557
4-[deuterio(difluoro)methyl]-2-(6-methyl-8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165171395
4,5-bis(2-deuteriopropan-2-yl)-2-[7-(6-methyl-2-pyridinyl)-3H-dibenzothiophen-3-id-4-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 165170695
CID 165171404
CID 165171404
iridium;4-methyl-2-(8-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166573854

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?
The IUPAC name of 4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane (CID 165171157) is 4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C(C)(C)c1cc2sc3c(-c4cc(C([2H])(C)C(=C)C)ccn4)[c-]ccc3c2c2ccccc12.[Ir].
What is the InChIKey of 4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?
The InChIKey is IHKZCDWGZOAQQN-HRLVLXFZSA-N. The full InChI is InChI=1S/C29H26NS.C15H18NSi.Ir/c1-17(2)19(5)20-13-14-30-26(15-20)23-11-8-12-24-28-22-10-7-6-9-21(22)25(18(3)4)16-27(28)31-29(23)24;1-12-10-14(13-8-6-5-7-9-13)16-11-15(12)17(2,3)4;/h6-10,12-16,18-19H,1H2,2-5H3;5-8,10-11H,1-4H3;/q2*-1;/i18D,19D;;.
What are the key properties of 4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane?
4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane has a molecular weight of 855.23 g/mol, XLogP of 12.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-deuterio-3-methylbut-3-en-2-yl)-2-[5-(2-deuteriopropan-2-yl)-9H-naphtho[2,1-b][1]benzothiol-9-id-8-yl]pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 165171157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).