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

C58H47GeIrN3S-2 — CID 156659921

IUPAC1-(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
SMILESC[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(ccc4c5cc[c-]c(-c6nc7ccccc7n6-c6c(C)cc(-c7ccccc7)cc6C)c5sc34)c2)cc1.[Ir]
InChIInChI=1S/C44H31N2S.C14H16GeN.Ir/c1-27-16-18-31(19-17-27)32-20-22-35-33(26-32)21-23-37-36-12-9-13-38(43(36)47-42(35)37)44-45-39-14-7-8-15-40(39)46(44)41-28(2)24-34(25-29(41)3)30-10-5-4-6-11-30;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-12,14-26H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3;;
InChIKeySYFGDEFYQOZVPM-GXXYEPOPSA-N
MW1085.95 g/mol
LogP15.36
Rot. Bonds7

About 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

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 (PubChem CID 156659921) has the molecular formula C58H47GeIrN3S-2 and a molecular weight of 1085.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID156659921
Molecular FormulaC58H47GeIrN3S-2
Molecular Weight1085.95 g/mol
Exact Mass1087.25
IUPAC Name1-(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
SMILESC[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(ccc4c5cc[c-]c(-c6nc7ccccc7n6-c6c(C)cc(-c7ccccc7)cc6C)c5sc34)c2)cc1.[Ir]
InChIInChI=1S/C44H31N2S.C14H16GeN.Ir/c1-27-16-18-31(19-17-27)32-20-22-35-33(26-32)21-23-37-36-12-9-13-38(43(36)47-42(35)37)44-45-39-14-7-8-15-40(39)46(44)41-28(2)24-34(25-29(41)3)30-10-5-4-6-11-30;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-12,14-26H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3;;
InChIKeySYFGDEFYQOZVPM-GXXYEPOPSA-N
XLogP15.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.95
LogP ≤ 515.36
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

iridium;1-propan-2-yl-2-[8-[4-(trideuteriomethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658904
1-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156658506
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-[dideuterio(phenyl)methyl]-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156670824
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
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-(2,5-diphenylphenyl)-7-fluorobenzimidazol-2-yl]-3-[4-(trideuteriomethyl)phenyl]-7H-[1]benzothiolo[2,3-c]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156670860
1-(2,6-dimethyl-4-phenylphenyl)-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-3-pyridinyl]germane
CID 170532029
8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-5-[4-(trideuteriomethyl)phenyl]-9H-[1]benzofuro[2,3-c]isoquinolin-9-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156672193
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2ccc3c(ccc4c5cc[c-]c(-c6nc7ccccc7n6-c6c(C)cc(-c7ccccc7)cc6C)c5sc34)c2)cc1.[Ir].
What is the InChIKey of 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?
The InChIKey is SYFGDEFYQOZVPM-GXXYEPOPSA-N. The full InChI is InChI=1S/C44H31N2S.C14H16GeN.Ir/c1-27-16-18-31(19-17-27)32-20-22-35-33(26-32)21-23-37-36-12-9-13-38(43(36)47-42(35)37)44-45-39-14-7-8-15-40(39)46(44)41-28(2)24-34(25-29(41)3)30-10-5-4-6-11-30;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-12,14-26H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3;;.
What are the key properties of 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?
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 has a molecular weight of 1085.95 g/mol, XLogP of 15.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156659921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).