benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine

C34H31IrN2S — CID 154588032

IUPACbenzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine
SMILESC=C/C=C\C=[N-].[2H]c1nc(-c2[c-]c3sc4ccccc4c3cc2)c([2H])c([2H])c1C1([2H])CCCCC1.[Ir+3].[c-]1ccccc1
InChIInChI=1S/C23H20NS.C6H5.C5H6N.Ir/c1-2-6-16(7-3-1)18-11-13-21(24-15-18)17-10-12-20-19-8-4-5-9-22(19)25-23(20)14-17;1-2-4-6-5-3-1;1-2-3-4-5-6;/h4-5,8-13,15-16H,1-3,6-7H2;1-5H;2-5H,1H2;/q3*-1;+3/b;;4-3-;/i11D,13D,15D,16D;;;
InChIKeyJMTYMXTVZWKKQX-NQTCDXAASA-N
MW695.94 g/mol
LogP9.82
Rot. Bonds4

About benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine

benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine (PubChem CID 154588032) has the molecular formula C34H31IrN2S and a molecular weight of 695.94 g/mol. Its IUPAC name is benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine.

Molecular Properties

Compound Namebenzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine
PubChem CID154588032
Molecular FormulaC34H31IrN2S
Molecular Weight695.94 g/mol
Exact Mass696.21
IUPAC Namebenzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine
SMILESC=C/C=C\C=[N-].[2H]c1nc(-c2[c-]c3sc4ccccc4c3cc2)c([2H])c([2H])c1C1([2H])CCCCC1.[Ir+3].[c-]1ccccc1
InChIInChI=1S/C23H20NS.C6H5.C5H6N.Ir/c1-2-6-16(7-3-1)18-11-13-21(24-15-18)17-10-12-20-19-8-4-5-9-22(19)25-23(20)14-17;1-2-4-6-5-3-1;1-2-3-4-5-6;/h4-5,8-13,15-16H,1-3,6-7H2;1-5H;2-5H,1H2;/q3*-1;+3/b;;4-3-;/i11D,13D,15D,16D;;;
InChIKeyJMTYMXTVZWKKQX-NQTCDXAASA-N
XLogP9.82
TPSA35.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.94
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-[3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]pyridine
CID 154588254
2-cyclohexyldibenzothiophene
CID 154097064
1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657533
2-(1-deuteriocyclohexyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;3,4-dideuterio-2-phenyl-5-(trideuteriomethyl)pyridine;3,4-dideuterio-5-(trideuteriomethyl)-3,4-dihydropyridine;iridium
CID 154587645
N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine
CID 60663054
nonakis(2-(3-cyclohexylbenzene-6-id-1-yl)pyridine);4-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-2-phenylpyridine;4-[4-(1-deuteriocyclohexyl)phenyl]-2-phenylpyridine;4-(1-deuteriocyclohexyl)-2-phenylpyridine;4-(1-deuterio-4,4-dimethylcyclohexyl)-2-phenylpyridine;4-(2-deuteriopropan-2-yl)-2-phenylpyridine;4-dibenzofuran-3-yl-2-phenylpyridine;4-dibenzothiophen-3-yl-2-phenylpyridine;nonakis(iridium(3+));4-(4-methylphenyl)-2-phenylpyridine;4-methyl-2-phenylpyridine;nonakis(2-phenylpyridine)
CID 160803039
1-(1-deuteriocyclohexyl)-4-methylbenzene
CID 140825549
iridium;4-phenyl-2-(8-phenyl-4H-dibenzothiophen-4-id-3-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171435755
N-(4-cyclohexylphenyl)-N-[4-[1-[4-(N-phenylanilino)phenyl]cyclohexyl]phenyl]dibenzothiophen-3-amine
CID 168810336
N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 168810346
N-(4-cyclohexylphenyl)-N-(1-naphthalen-2-ylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 164774786
N-(4-cyclohexylphenyl)-N-[4-(2,3-diphenylphenyl)phenyl]dibenzothiophen-3-amine
CID 168771801

Frequently Asked Questions

What is the IUPAC name of benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine?
The IUPAC name of benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine (CID 154588032) is benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine.
What is the SMILES notation for benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine?
The canonical SMILES for benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine is C=C/C=C\C=[N-].[2H]c1nc(-c2[c-]c3sc4ccccc4c3cc2)c([2H])c([2H])c1C1([2H])CCCCC1.[Ir+3].[c-]1ccccc1.
What is the InChIKey of benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine?
The InChIKey is JMTYMXTVZWKKQX-NQTCDXAASA-N. The full InChI is InChI=1S/C23H20NS.C6H5.C5H6N.Ir/c1-2-6-16(7-3-1)18-11-13-21(24-15-18)17-10-12-20-19-8-4-5-9-22(19)25-23(20)14-17;1-2-4-6-5-3-1;1-2-3-4-5-6;/h4-5,8-13,15-16H,1-3,6-7H2;1-5H;2-5H,1H2;/q3*-1;+3/b;;4-3-;/i11D,13D,15D,16D;;;.
What are the key properties of benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine?
benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine has a molecular weight of 695.94 g/mol, XLogP of 9.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;iridium(3+);[(2Z)-penta-2,4-dienylidene]azanide;2,4,5-trideuterio-3-(1-deuteriocyclohexyl)-6-(4H-dibenzothiophen-4-id-3-yl)pyridine is sourced from PubChem (CID 154588032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).