2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

C62H49F2GeIrN3S-2 — CID 156658906

IUPAC2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)c3c(c2)sc2c(-c4nc5ccccc5n4-c4cccc(-c5ccccc5)c4)[c-]ccc23)cc1.[2H]C1(c2cc(-c3[c-]cccc3)ncc2[Ge](C)(C)C)CCCC1.[Ir]
InChIInChI=1S/C43H25F2N2S.C19H24GeN.Ir/c44-32-20-16-28(17-21-32)31-25-37(29-18-22-33(45)23-19-29)41-35-12-7-13-36(42(35)48-40(41)26-31)43-46-38-14-4-5-15-39(38)47(43)34-11-6-10-30(24-34)27-8-2-1-3-9-27;1-20(2,3)18-14-21-19(16-11-5-4-6-12-16)13-17(18)15-9-7-8-10-15;/h1-12,14-26H;4-6,11,13-15H,7-10H2,1-3H3;/q2*-1;/i;15D;
InChIKeyNKDUVTMYBYVDBE-OKOLXXSWSA-N
MW1171.99 g/mol
LogP16.89
Rot. Bonds8

About 2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium

2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (PubChem CID 156658906) has the molecular formula C62H49F2GeIrN3S-2 and a molecular weight of 1171.99 g/mol. Its IUPAC name is 2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.

Molecular Properties

Compound Name2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
PubChem CID156658906
Molecular FormulaC62H49F2GeIrN3S-2
Molecular Weight1171.99 g/mol
Exact Mass1173.25
IUPAC Name2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
SMILESFc1ccc(-c2cc(-c3ccc(F)cc3)c3c(c2)sc2c(-c4nc5ccccc5n4-c4cccc(-c5ccccc5)c4)[c-]ccc23)cc1.[2H]C1(c2cc(-c3[c-]cccc3)ncc2[Ge](C)(C)C)CCCC1.[Ir]
InChIInChI=1S/C43H25F2N2S.C19H24GeN.Ir/c44-32-20-16-28(17-21-32)31-25-37(29-18-22-33(45)23-19-29)41-35-12-7-13-36(42(35)48-40(41)26-31)43-46-38-14-4-5-15-39(38)47(43)34-11-6-10-30(24-34)27-8-2-1-3-9-27;1-20(2,3)18-14-21-19(16-11-5-4-6-12-16)13-17(18)15-9-7-8-10-15;/h1-12,14-26H;4-6,11,13-15H,7-10H2,1-3H3;/q2*-1;/i;15D;
InChIKeyNKDUVTMYBYVDBE-OKOLXXSWSA-N
XLogP16.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.99
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-phenylphenyl)benzimidazole
CID 156659225
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
8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-5-(4-fluorophenyl)-9H-[1]benzothiolo[2,3-c]isoquinolin-9-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156671628
1-(4-tert-butylphenyl)-2-[9-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;[4-(2-deuteriopropan-2-yl)-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 156660207
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
2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784462
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;1-ethyl-2-[1-(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium
CID 156660049
1-[2,6-di(propan-2-yl)phenyl]-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659255
8-[1-(2,6-dimethyl-4-phenylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[6-(4-fluoro-3-phenylbenzene-6-id-1-yl)-4-(2-methylpropyl)-3-pyridinyl]-trimethylgermane;iridium
CID 156668907
[4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
CID 156669864
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;7-fluoro-2-[7-(2-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-naphthalen-2-ylbenzimidazole;iridium
CID 156660435
1-(2,6-dimethyl-4-phenylphenyl)-2-[3-[4-(trideuteriomethyl)phenyl]-9H-naphtho[1,2-b][1]benzothiol-9-id-10-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156659921

Frequently Asked Questions

What is the IUPAC name of 2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The IUPAC name of 2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium (CID 156658906) is 2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium.
What is the SMILES notation for 2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The canonical SMILES for 2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is Fc1ccc(-c2cc(-c3ccc(F)cc3)c3c(c2)sc2c(-c4nc5ccccc5n4-c4cccc(-c5ccccc5)c4)[c-]ccc23)cc1.[2H]C1(c2cc(-c3[c-]cccc3)ncc2[Ge](C)(C)C)CCCC1.[Ir].
What is the InChIKey of 2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
The InChIKey is NKDUVTMYBYVDBE-OKOLXXSWSA-N. The full InChI is InChI=1S/C43H25F2N2S.C19H24GeN.Ir/c44-32-20-16-28(17-21-32)31-25-37(29-18-22-33(45)23-19-29)41-35-12-7-13-36(42(35)48-40(41)26-31)43-46-38-14-4-5-15-39(38)47(43)34-11-6-10-30(24-34)27-8-2-1-3-9-27;1-20(2,3)18-14-21-19(16-11-5-4-6-12-16)13-17(18)15-9-7-8-10-15;/h1-12,14-26H;4-6,11,13-15H,7-10H2,1-3H3;/q2*-1;/i;15D;.
What are the key properties of 2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium?
2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium has a molecular weight of 1171.99 g/mol, XLogP of 16.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,9-bis(4-fluorophenyl)-3H-dibenzothiophen-3-id-4-yl]-1-(3-phenylphenyl)benzimidazole;[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium is sourced from PubChem (CID 156658906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).