4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium

C43H37FIrN2S-2 — CID 162709802

IUPAC4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
SMILESCc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.Fc1ccc2c(c1)sc1c[c-]c(-c3cc(Cc4ccccc4)ccn3)cc12.[Ir]
InChIInChI=1S/C24H15FNS.C19H22N.Ir/c25-19-7-8-20-21-14-18(6-9-23(21)27-24(20)15-19)22-13-17(10-11-26-22)12-16-4-2-1-3-5-16;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h1-5,7-11,13-15H,12H2;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;
InChIKeyZIWHXLASMVWGOG-UHFFFAOYSA-N
MW825.07 g/mol
LogP11.62
Rot. Bonds6

About 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium

4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium (PubChem CID 162709802) has the molecular formula C43H37FIrN2S-2 and a molecular weight of 825.07 g/mol. Its IUPAC name is 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium.

Molecular Properties

Compound Name4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
PubChem CID162709802
Molecular FormulaC43H37FIrN2S-2
Molecular Weight825.07 g/mol
Exact Mass825.23
IUPAC Name4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
SMILESCc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.Fc1ccc2c(c1)sc1c[c-]c(-c3cc(Cc4ccccc4)ccn3)cc12.[Ir]
InChIInChI=1S/C24H15FNS.C19H22N.Ir/c25-19-7-8-20-21-14-18(6-9-23(21)27-24(20)15-19)22-13-17(10-11-26-22)12-16-4-2-1-3-5-16;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h1-5,7-11,13-15H,12H2;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;
InChIKeyZIWHXLASMVWGOG-UHFFFAOYSA-N
XLogP11.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.07
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopentylmethyl)-2-(8-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)germane
CID 164712310
4-(cyclopentylmethyl)-2-(8-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 164711903
2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
CID 162710050
4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 169038565
4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-4-yl)pyridine;(4-benzyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium
CID 162708139
4-(cyclopentylmethyl)-2-(7-fluoro-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164712406
4-(cyclopentylmethyl)-2-(9-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 164712443
4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium
CID 162709688
4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine
CID 162708967
2-[7-(3-benzylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(2,2-dimethylpropyl)-5-methylpyridine;[4-(cyclohexylmethyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 169038935
4-(cyclohexylmethyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166576463
tris(4-benzyl-2-(3H-dibenzofuran-3-id-2-yl)-5-methylpyridine);5-benzyl-2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;tetrakis(iridium);4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)pyridine;5-methyl-4-phenyl-2-phenylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 163503471

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium?
The IUPAC name of 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium (CID 162709802) is 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium.
What is the SMILES notation for 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium?
The canonical SMILES for 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium is Cc1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.Fc1ccc2c(c1)sc1c[c-]c(-c3cc(Cc4ccccc4)ccn3)cc12.[Ir].
What is the InChIKey of 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium?
The InChIKey is ZIWHXLASMVWGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FNS.C19H22N.Ir/c25-19-7-8-20-21-14-18(6-9-23(21)27-24(20)15-19)22-13-17(10-11-26-22)12-16-4-2-1-3-5-16;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h1-5,7-11,13-15H,12H2;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;.
What are the key properties of 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium?
4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium has a molecular weight of 825.07 g/mol, XLogP of 11.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium is sourced from PubChem (CID 162709802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).