CID 176802088

C53H45BIrN2O3Si2-2 — CID 176802088

IUPAC—
SMILESC[Si](C)(C)c1ccnc(-c2[c-]ccc3c2oc2cc4c(cc23)Oc2cccc3c2B4c2ccccc2O3)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc([Si](C)(C)C)ccn2)cc1-c1ccccc1.[Ir]
InChIInChI=1S/C32H23BNO3Si.C21H22NSi.Ir/c1-38(2,3)19-14-15-34-25(16-19)21-9-6-8-20-22-17-30-24(18-29(22)37-32(20)21)33-23-10-4-5-11-26(23)35-27-12-7-13-28(36-30)31(27)33;1-16-10-11-18(14-20(16)17-8-6-5-7-9-17)21-15-19(12-13-22-21)23(2,3)4;/h4-8,10-18H,1-3H3;5-10,12-15H,1-4H3;/q2*-1;/i;1D3;
InChIKeyXVFHHEZXZSIRFP-ICMJTWPQSA-N
MW1020.17 g/mol
LogP10.79
Rot. Bonds6

About CID 176802088

CID 176802088 (PubChem CID 176802088) has the molecular formula C53H45BIrN2O3Si2-2 and a molecular weight of 1020.17 g/mol.

Molecular Properties

Compound NameCID 176802088
PubChem CID176802088
Molecular FormulaC53H45BIrN2O3Si2-2
Molecular Weight1020.17 g/mol
Exact Mass1020.29
IUPAC Name—
SMILESC[Si](C)(C)c1ccnc(-c2[c-]ccc3c2oc2cc4c(cc23)Oc2cccc3c2B4c2ccccc2O3)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc([Si](C)(C)C)ccn2)cc1-c1ccccc1.[Ir]
InChIInChI=1S/C32H23BNO3Si.C21H22NSi.Ir/c1-38(2,3)19-14-15-34-25(16-19)21-9-6-8-20-22-17-30-24(18-29(22)37-32(20)21)33-23-10-4-5-11-26(23)35-27-12-7-13-28(36-30)31(27)33;1-16-10-11-18(14-20(16)17-8-6-5-7-9-17)21-15-19(12-13-22-21)23(2,3)4;/h4-8,10-18H,1-3H3;5-10,12-15H,1-4H3;/q2*-1;/i;1D3;
InChIKeyXVFHHEZXZSIRFP-ICMJTWPQSA-N
XLogP10.79
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.17
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 166574728
CID 176584000
CID 176584000
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-[4-methyl-6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166578394
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503227
4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 168843071
4-(2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166577228
iridium;2-[7-(2-methylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166577814
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
[4-(2-deuteriopropan-2-yl)-6-[4-(dideuteriomethyl)-3-phenylbenzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine
CID 166574492
2-[6-(2,6-dimethylphenyl)-2H-dibenzofuran-2-id-3-yl]-4-(2-methylpropyl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 166573986
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[6-(4-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-2-yl]silane
CID 155608842
4-(2,2-dimethylpropyl)-2-(6,8-diphenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 169039326

Frequently Asked Questions

What is the IUPAC name of CID 176802088?
The IUPAC name of CID 176802088 (CID 176802088) is not available.
What is the SMILES notation for CID 176802088?
The canonical SMILES for CID 176802088 is C[Si](C)(C)c1ccnc(-c2[c-]ccc3c2oc2cc4c(cc23)Oc2cccc3c2B4c2ccccc2O3)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc([Si](C)(C)C)ccn2)cc1-c1ccccc1.[Ir].
What is the InChIKey of CID 176802088?
The InChIKey is XVFHHEZXZSIRFP-ICMJTWPQSA-N. The full InChI is InChI=1S/C32H23BNO3Si.C21H22NSi.Ir/c1-38(2,3)19-14-15-34-25(16-19)21-9-6-8-20-22-17-30-24(18-29(22)37-32(20)21)33-23-10-4-5-11-26(23)35-27-12-7-13-28(36-30)31(27)33;1-16-10-11-18(14-20(16)17-8-6-5-7-9-17)21-15-19(12-13-22-21)23(2,3)4;/h4-8,10-18H,1-3H3;5-10,12-15H,1-4H3;/q2*-1;/i;1D3;.
What are the key properties of CID 176802088?
CID 176802088 has a molecular weight of 1020.17 g/mol, XLogP of 10.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176802088 is sourced from PubChem (CID 176802088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).