CID 176873897

C47H46IrN2OSi-2 — CID 176873897

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)ccn2)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C29H22NO.C18H24NSi.Ir/c1-17(2)20-12-13-30-26(15-20)23-11-8-18(3)28-25-14-21-10-9-19-6-4-5-7-22(19)24(21)16-27(25)31-29(23)28;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h4-10,12-17H,1-3H3;7-9,11-13H,1-6H3;/q2*-1;/i3D3,17D;3D3,13D;
InChIKeyZONXCURHMKSHNQ-CKBQOFMLSA-N
MW883.25 g/mol
LogP12.71
Rot. Bonds7

About CID 176873897

CID 176873897 (PubChem CID 176873897) has the molecular formula C47H46IrN2OSi-2 and a molecular weight of 883.25 g/mol.

Molecular Properties

Compound NameCID 176873897
PubChem CID176873897
Molecular FormulaC47H46IrN2OSi-2
Molecular Weight883.25 g/mol
Exact Mass883.35
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)ccn2)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C29H22NO.C18H24NSi.Ir/c1-17(2)20-12-13-30-26(15-20)23-11-8-18(3)28-25-14-21-10-9-19-6-4-5-7-22(19)24(21)16-27(25)31-29(23)28;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h4-10,12-17H,1-3H3;7-9,11-13H,1-6H3;/q2*-1;/i3D3,17D;3D3,13D;
InChIKeyZONXCURHMKSHNQ-CKBQOFMLSA-N
XLogP12.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.25
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

CID 176873974
CID 176873974
4-(2-deuteriopropan-2-yl)-2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 164712661
CID 176873909
CID 176873909
4-(2-deuteriopropan-2-yl)-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 164711626
CID 176873939
CID 176873939
CID 176873905
CID 176873905
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 166575600
CID 177303100
CID 177303100
CID 177303184
CID 177303184
CID 176873924
CID 176873924
4-tert-butyl-2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164711779
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-[7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine
CID 162709139

Frequently Asked Questions

What is the IUPAC name of CID 176873897?
The IUPAC name of CID 176873897 (CID 176873897) is not available.
What is the SMILES notation for CID 176873897?
The canonical SMILES for CID 176873897 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)ccn2)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir].
What is the InChIKey of CID 176873897?
The InChIKey is ZONXCURHMKSHNQ-CKBQOFMLSA-N. The full InChI is InChI=1S/C29H22NO.C18H24NSi.Ir/c1-17(2)20-12-13-30-26(15-20)23-11-8-18(3)28-25-14-21-10-9-19-6-4-5-7-22(19)24(21)16-27(25)31-29(23)28;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h4-10,12-17H,1-3H3;7-9,11-13H,1-6H3;/q2*-1;/i3D3,17D;3D3,13D;.
What are the key properties of CID 176873897?
CID 176873897 has a molecular weight of 883.25 g/mol, XLogP of 12.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176873897 is sourced from PubChem (CID 176873897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).