CID 176873974

C48H48IrN2OSi-2 — CID 176873974

IUPAC—
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(CC)CC)ccn2)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C31H26NO.C17H22NSi.Ir/c1-4-20(5-2)22-14-15-32-28(17-22)25-13-10-19(3)30-27-16-23-12-11-21-8-6-7-9-24(21)26(23)18-29(27)33-31(25)30;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h6-12,14-18,20H,4-5H2,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i3D3,20D;13D;
InChIKeyZENSODNRSPRLJT-YIKAYBFVSA-N
MW894.26 g/mol
LogP13.18
Rot. Bonds8

About CID 176873974

CID 176873974 (PubChem CID 176873974) has the molecular formula C48H48IrN2OSi-2 and a molecular weight of 894.26 g/mol.

Molecular Properties

Compound NameCID 176873974
PubChem CID176873974
Molecular FormulaC48H48IrN2OSi-2
Molecular Weight894.26 g/mol
Exact Mass894.35
IUPAC Name—
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(CC)CC)ccn2)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C31H26NO.C17H22NSi.Ir/c1-4-20(5-2)22-14-15-32-28(17-22)25-13-10-19(3)30-27-16-23-12-11-21-8-6-7-9-24(21)26(23)18-29(27)33-31(25)30;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h6-12,14-18,20H,4-5H2,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i3D3,20D;13D;
InChIKeyZENSODNRSPRLJT-YIKAYBFVSA-N
XLogP13.18
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.26
LogP ≤ 513.18
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 176873909
CID 176873909
CID 176873897
CID 176873897
CID 176873939
CID 176873939
CID 176873905
CID 176873905
CID 176623969
CID 176623969
CID 176873924
CID 176873924
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 176623920
CID 176623920
CID 176873979
CID 176873979
iridium;4-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-(2-methylpentan-3-yl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane
CID 164796771
CID 177303095
CID 177303095
iridium;2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 171435976

Frequently Asked Questions

What is the IUPAC name of CID 176873974?
The IUPAC name of CID 176873974 (CID 176873974) is not available.
What is the SMILES notation for CID 176873974?
The canonical SMILES for CID 176873974 is [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(CC)CC)ccn2)c2oc3cc4c(ccc5ccccc54)cc3c12.[Ir].
What is the InChIKey of CID 176873974?
The InChIKey is ZENSODNRSPRLJT-YIKAYBFVSA-N. The full InChI is InChI=1S/C31H26NO.C17H22NSi.Ir/c1-4-20(5-2)22-14-15-32-28(17-22)25-13-10-19(3)30-27-16-23-12-11-21-8-6-7-9-24(21)26(23)18-29(27)33-31(25)30;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h6-12,14-18,20H,4-5H2,1-3H3;6-9,11-13H,1-5H3;/q2*-1;/i3D3,20D;13D;.
What are the key properties of CID 176873974?
CID 176873974 has a molecular weight of 894.26 g/mol, XLogP of 13.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176873974 is sourced from PubChem (CID 176873974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).