CID 156660649

C54H49IrN3SSi-2 — CID 156660649

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2ccc4c5ccccc5ccc4c23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C39H31N2S.C15H18NSi.Ir/c1-23(2)26-13-9-14-27(24(3)4)37(26)41-34-18-8-7-17-33(34)40-39(41)32-16-10-15-31-36-30-20-19-25-11-5-6-12-28(25)29(30)21-22-35(36)42-38(31)32;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h5-15,17-24H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i;1D3;
InChIKeyYMMULCSRBCUGQQ-ICMJTWPQSA-N
MW995.40 g/mol
LogP14.81
Rot. Bonds7

About CID 156660649

CID 156660649 (PubChem CID 156660649) has the molecular formula C54H49IrN3SSi-2 and a molecular weight of 995.40 g/mol.

Molecular Properties

Compound NameCID 156660649
PubChem CID156660649
Molecular FormulaC54H49IrN3SSi-2
Molecular Weight995.40 g/mol
Exact Mass995.32
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2ccc4c5ccccc5ccc4c23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir]
InChIInChI=1S/C39H31N2S.C15H18NSi.Ir/c1-23(2)26-13-9-14-27(24(3)4)37(26)41-34-18-8-7-17-33(34)40-39(41)32-16-10-15-31-36-30-20-19-25-11-5-6-12-28(25)29(30)21-22-35(36)42-38(31)32;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h5-15,17-24H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i;1D3;
InChIKeyYMMULCSRBCUGQQ-ICMJTWPQSA-N
XLogP14.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.40
LogP ≤ 514.81
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;2-(3H-dibenzothiophen-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 156658037
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
CID 177263345
CID 177263345
[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;2-(3H-dibenzothiophen-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium
CID 156660402
3-[2,6-di(propan-2-yl)phenyl]-2-(8-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156659677
[6-[3,5-dideuterio-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole
CID 162776940
iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156660902
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156659546
[4-(1,1-dideuterio-2-methylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(7-methyl-3H-dibenzothiophen-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156660815
[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 CID 156660649?
The IUPAC name of CID 156660649 (CID 156660649) is not available.
What is the SMILES notation for CID 156660649?
The canonical SMILES for CID 156660649 is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2ccc4c5ccccc5ccc4c23)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir].
What is the InChIKey of CID 156660649?
The InChIKey is YMMULCSRBCUGQQ-ICMJTWPQSA-N. The full InChI is InChI=1S/C39H31N2S.C15H18NSi.Ir/c1-23(2)26-13-9-14-27(24(3)4)37(26)41-34-18-8-7-17-33(34)40-39(41)32-16-10-15-31-36-30-20-19-25-11-5-6-12-28(25)29(30)21-22-35(36)42-38(31)32;1-12-5-7-13(8-6-12)15-10-9-14(11-16-15)17(2,3)4;/h5-15,17-24H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;/i;1D3;.
What are the key properties of CID 156660649?
CID 156660649 has a molecular weight of 995.40 g/mol, XLogP of 14.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156660649 is sourced from PubChem (CID 156660649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).