CID 163541925

C148H128Ir4N8O4-8 — CID 163541925

IUPAC—
SMILESCc1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5c4c3c2C5(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5c4c3c2C5(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5c4c3c2C5(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5c4c3c2C5(C)C)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/4C22H18NO.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c4*1-12-10-16(23-11-13(12)2)14-8-9-18-20-19-15(22(3,4)21(14)20)6-5-7-17(19)24-18;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h4*5-7,9-11H,1-4H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i4*1D3,2D3;1D3,11D2;;1D3,2D3;;;;;
InChIKeyJPFQTARMEQENIH-KHLHZBCDSA-N
MW2886.79 g/mol
LogP37.80
Rot. Bonds21

About CID 163541925

CID 163541925 (PubChem CID 163541925) has the molecular formula C148H128Ir4N8O4-8 and a molecular weight of 2886.79 g/mol.

Molecular Properties

Compound NameCID 163541925
PubChem CID163541925
Molecular FormulaC148H128Ir4N8O4-8
Molecular Weight2886.79 g/mol
Exact Mass2888.08
IUPAC Name—
SMILESCc1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5c4c3c2C5(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5c4c3c2C5(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5c4c3c2C5(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5c4c3c2C5(C)C)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/4C22H18NO.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c4*1-12-10-16(23-11-13(12)2)14-8-9-18-20-19-15(22(3,4)21(14)20)6-5-7-17(19)24-18;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h4*5-7,9-11H,1-4H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i4*1D3,2D3;1D3,11D2;;1D3,2D3;;;;;
InChIKeyJPFQTARMEQENIH-KHLHZBCDSA-N
XLogP37.80
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002886.79
LogP ≤ 537.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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CID 163753688
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156624458
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CID 166503093
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(3H-naphtho[2,3-b][1]benzofuran-3-id-2-yl)pyridine;5-(dideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
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CID 162777501
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
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4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156624462
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162707340
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 166503156

Frequently Asked Questions

What is the IUPAC name of CID 163541925?
The IUPAC name of CID 163541925 (CID 163541925) is not available.
What is the SMILES notation for CID 163541925?
The canonical SMILES for CID 163541925 is Cc1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5c4c3c2C5(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5c4c3c2C5(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5c4c3c2C5(C)C)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3oc4cccc5c4c3c2C5(C)C)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of CID 163541925?
The InChIKey is JPFQTARMEQENIH-KHLHZBCDSA-N. The full InChI is InChI=1S/4C22H18NO.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c4*1-12-10-16(23-11-13(12)2)14-8-9-18-20-19-15(22(3,4)21(14)20)6-5-7-17(19)24-18;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h4*5-7,9-11H,1-4H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i4*1D3,2D3;1D3,11D2;;1D3,2D3;;;;;.
What are the key properties of CID 163541925?
CID 163541925 has a molecular weight of 2886.79 g/mol, XLogP of 37.80, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163541925 is sourced from PubChem (CID 163541925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).