iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane

C60H53GeIrN3S-2 — CID 156659595

IUPACiridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4c(ccc5c6ccccc6ccc54)c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Ge](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C45H35N2S.C15H18GeN.Ir/c1-27(2)37-25-32(29-12-6-5-7-13-29)26-38(28(3)4)43(37)47-41-17-11-10-16-40(41)46-45(47)31-19-23-42-39(24-31)36-22-21-34-33-15-9-8-14-30(33)18-20-35(34)44(36)48-42;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-18,20-28H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i;1D3;
InChIKeyRNSQBACPDYJCGL-ICMJTWPQSA-N
MW1116.02 g/mol
LogP16.48
Rot. Bonds8

About iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane

iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane (PubChem CID 156659595) has the molecular formula C60H53GeIrN3S-2 and a molecular weight of 1116.02 g/mol. Its IUPAC name is iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane.

Molecular Properties

Compound Nameiridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
PubChem CID156659595
Molecular FormulaC60H53GeIrN3S-2
Molecular Weight1116.02 g/mol
Exact Mass1117.30
IUPAC Nameiridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4c(ccc5c6ccccc6ccc54)c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Ge](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C45H35N2S.C15H18GeN.Ir/c1-27(2)37-25-32(29-12-6-5-7-13-29)26-38(28(3)4)43(37)47-41-17-11-10-16-40(41)46-45(47)31-19-23-42-39(24-31)36-22-21-34-33-15-9-8-14-30(33)18-20-35(34)44(36)48-42;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-18,20-28H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i;1D3;
InChIKeyRNSQBACPDYJCGL-ICMJTWPQSA-N
XLogP16.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.02
LogP ≤ 516.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(3H-dibenzothiophen-3-id-2-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156659530
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156660240
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-2-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156657605
iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156671776
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156657668
CID 157087846
CID 157087846
1-[2,6-di(propan-2-yl)phenyl]-2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)benzimidazole;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 167356357
2-(3H-dibenzothiophen-3-id-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 156659244
CID 156657879
CID 156657879
2-(2,7-dimethyl-9H-phenanthro[1,2-b][1]benzothiol-9-id-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]germane
CID 177263344
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156660834
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole
CID 156657300

Frequently Asked Questions

What is the IUPAC name of iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?
The IUPAC name of iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane (CID 156659595) is iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane.
What is the SMILES notation for iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?
The canonical SMILES for iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4c(ccc5c6ccccc6ccc54)c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Ge](C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?
The InChIKey is RNSQBACPDYJCGL-ICMJTWPQSA-N. The full InChI is InChI=1S/C45H35N2S.C15H18GeN.Ir/c1-27(2)37-25-32(29-12-6-5-7-13-29)26-38(28(3)4)43(37)47-41-17-11-10-16-40(41)46-45(47)31-19-23-42-39(24-31)36-22-21-34-33-15-9-8-14-30(33)18-20-35(34)44(36)48-42;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;/h5-18,20-28H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i;1D3;.
What are the key properties of iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?
iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane has a molecular weight of 1116.02 g/mol, XLogP of 16.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(9H-phenanthro[1,2-b][1]benzothiol-9-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane is sourced from PubChem (CID 156659595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).