CID 162708613

C60H46IrNOSi — CID 162708613

IUPAC—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4ccc5ccccc5c4cc23)cc1-c1ccccc1.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]ccc(-c3ccccc3)c2)[c-]cc1[Si](C)(C)C.[Ir+3]
InChIInChI=1S/C32H20NO.C28H26Si.Ir/c1-20-19-33-30(18-27(20)21-8-3-2-4-9-21)26-13-7-12-25-29-17-28-23(16-31(29)34-32(25)26)15-14-22-10-5-6-11-24(22)28;1-29(2,3)28-18-17-26(21-27(28)19-22-11-6-4-7-12-22)25-16-10-15-24(20-25)23-13-8-5-9-14-23;/h2-12,14-19H,1H3;4-15,18,20-21H,19H2,1-3H3;/q-1;-2;+3/i1D3;19D2;
InChIKeyOPMKVSSJDCOPPX-YVZHUJSLSA-N
MW1022.37 g/mol
LogP15.48
Rot. Bonds8

About CID 162708613

CID 162708613 (PubChem CID 162708613) has the molecular formula C60H46IrNOSi and a molecular weight of 1022.37 g/mol.

Molecular Properties

Compound NameCID 162708613
PubChem CID162708613
Molecular FormulaC60H46IrNOSi
Molecular Weight1022.37 g/mol
Exact Mass1022.33
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4ccc5ccccc5c4cc23)cc1-c1ccccc1.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]ccc(-c3ccccc3)c2)[c-]cc1[Si](C)(C)C.[Ir+3]
InChIInChI=1S/C32H20NO.C28H26Si.Ir/c1-20-19-33-30(18-27(20)21-8-3-2-4-9-21)26-13-7-12-25-29-17-28-23(16-31(29)34-32(25)26)15-14-22-10-5-6-11-24(22)28;1-29(2,3)28-18-17-26(21-27(28)19-22-11-6-4-7-12-22)25-16-10-15-24(20-25)23-13-8-5-9-14-23;/h2-12,14-19H,1H3;4-15,18,20-21H,19H2,1-3H3;/q-1;-2;+3/i1D3;19D2;
InChIKeyOPMKVSSJDCOPPX-YVZHUJSLSA-N
XLogP15.48
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.37
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 162707324
CID 158865459
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CID 162452675
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162708430
4-[dideuterio(phenyl)methyl]-2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine
CID 162710409
[4-[dideuterio(phenyl)methyl]-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;5-fluoro-8-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 177279398
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 156621826
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156621854
2-[7,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-2-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 162708526
CID 176623920
CID 176623920
iridium(3+);trimethyl-[2-(2-methylpropyl)-4-phenylbenzene-5-id-1-yl]silane;trimethyl-[6-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]silane
CID 176593319
CID 162452618
CID 162452618

Frequently Asked Questions

What is the IUPAC name of CID 162708613?
The IUPAC name of CID 162708613 (CID 162708613) is not available.
What is the SMILES notation for CID 162708613?
The canonical SMILES for CID 162708613 is [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4ccc5ccccc5c4cc23)cc1-c1ccccc1.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]ccc(-c3ccccc3)c2)[c-]cc1[Si](C)(C)C.[Ir+3].
What is the InChIKey of CID 162708613?
The InChIKey is OPMKVSSJDCOPPX-YVZHUJSLSA-N. The full InChI is InChI=1S/C32H20NO.C28H26Si.Ir/c1-20-19-33-30(18-27(20)21-8-3-2-4-9-21)26-13-7-12-25-29-17-28-23(16-31(29)34-32(25)26)15-14-22-10-5-6-11-24(22)28;1-29(2,3)28-18-17-26(21-27(28)19-22-11-6-4-7-12-22)25-16-10-15-24(20-25)23-13-8-5-9-14-23;/h2-12,14-19H,1H3;4-15,18,20-21H,19H2,1-3H3;/q-1;-2;+3/i1D3;19D2;.
What are the key properties of CID 162708613?
CID 162708613 has a molecular weight of 1022.37 g/mol, XLogP of 15.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162708613 is sourced from PubChem (CID 162708613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).