1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C58H52FIrN3SSi-2 — CID 167331869

IUPAC1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)(c1ccccc1)c1ccc2c(c1)sc1c(-c3nc4ccccc4n3-c3ccc(F)c(-c4ccccc4)c3)[c-]ccc12.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C40H28FN2S.C18H24NSi.Ir/c1-40(2,27-14-7-4-8-15-27)28-20-22-30-31-16-11-17-32(38(31)44-37(30)24-28)39-42-35-18-9-10-19-36(35)43(39)29-21-23-34(41)33(25-29)26-12-5-3-6-13-26;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-16,18-25H,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyPSLODTCVPKRXQU-UHFFFAOYSA-N
MW1062.44 g/mol
LogP15.28
Rot. Bonds9

About 1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 167331869) has the molecular formula C58H52FIrN3SSi-2 and a molecular weight of 1062.44 g/mol. Its IUPAC name is 1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

Compound Name1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
PubChem CID167331869
Molecular FormulaC58H52FIrN3SSi-2
Molecular Weight1062.44 g/mol
Exact Mass1062.33
IUPAC Name1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)(c1ccccc1)c1ccc2c(c1)sc1c(-c3nc4ccccc4n3-c3ccc(F)c(-c4ccccc4)c3)[c-]ccc12.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C40H28FN2S.C18H24NSi.Ir/c1-40(2,27-14-7-4-8-15-27)28-20-22-30-31-16-11-17-32(38(31)44-37(30)24-28)39-42-35-18-9-10-19-36(35)43(39)29-21-23-34(41)33(25-29)26-12-5-3-6-13-26;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-16,18-25H,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyPSLODTCVPKRXQU-UHFFFAOYSA-N
XLogP15.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.44
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(4-tert-butyl-2-phenylphenyl)-2-[7-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167332360
9-(3H-dibenzothiophen-3-id-4-yl)-8-(2,6-dimethyl-4-phenylphenyl)naphtho[1,2-f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156659399
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 176643940
iridium;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzothiophen-3-id-4-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156658020
iridium;2-phenyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670648
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156667971
4-(2,2-dimethylpropyl)-2-[7-(3-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-5-methylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166574960
iridium;2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 162776833
2-(3H-dibenzothiophen-3-id-4-yl)-3-(1-phenylethyl)benzo[f]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 167332721
6-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[3,2-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670535
2-(3H-dibenzothiophen-3-id-4-yl)-5-fluoro-4-propan-2-ylpyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 164712575
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 162776935

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The IUPAC name of 1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 167331869) is 1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.
What is the SMILES notation for 1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The canonical SMILES for 1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)(c1ccccc1)c1ccc2c(c1)sc1c(-c3nc4ccccc4n3-c3ccc(F)c(-c4ccccc4)c3)[c-]ccc12.CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].
What is the InChIKey of 1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The InChIKey is PSLODTCVPKRXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28FN2S.C18H24NSi.Ir/c1-40(2,27-14-7-4-8-15-27)28-20-22-30-31-16-11-17-32(38(31)44-37(30)24-28)39-42-35-18-9-10-19-36(35)43(39)29-21-23-34(41)33(25-29)26-12-5-3-6-13-26;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-16,18-25H,1-2H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.
What are the key properties of 1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 1062.44 g/mol, XLogP of 15.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-phenylphenyl)-2-[7-(2-phenylpropan-2-yl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 167331869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).