CID 162452618

C53H50IrN2OSi-2 — CID 162452618

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc([Si](C)(C)C)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C36H30NOSi.C17H20N.Ir/c1-22-17-26(39(3,4)5)15-16-27(22)31-19-34(37-21-23(31)2)30-12-8-11-29-33-18-25-14-13-24-9-6-7-10-28(24)32(25)20-35(33)38-36(29)30;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h6-11,13-21H,1-5H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3;1D3,11D2;
InChIKeyHQKPTDLREHEHTD-QWSVJUNDSA-N
MW962.37 g/mol
LogP14.03
Rot. Bonds8

About CID 162452618

CID 162452618 (PubChem CID 162452618) has the molecular formula C53H50IrN2OSi-2 and a molecular weight of 962.37 g/mol.

Molecular Properties

Compound NameCID 162452618
PubChem CID162452618
Molecular FormulaC53H50IrN2OSi-2
Molecular Weight962.37 g/mol
Exact Mass962.40
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc([Si](C)(C)C)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C36H30NOSi.C17H20N.Ir/c1-22-17-26(39(3,4)5)15-16-27(22)31-19-34(37-21-23(31)2)30-12-8-11-29-33-18-25-14-13-24-9-6-7-10-28(24)32(25)20-35(33)38-36(29)30;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h6-11,13-21H,1-5H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3;1D3,11D2;
InChIKeyHQKPTDLREHEHTD-QWSVJUNDSA-N
XLogP14.03
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.37
LogP ≤ 514.03
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 162452740
CID 162452740
CID 162452594
CID 162452594
CID 157362002
CID 157362002
CID 166044054
CID 166044054
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine
CID 162452873
2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452874
5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium
CID 162452785
CID 159414250
CID 159414250
CID 158865459
CID 158865459
8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452635
CID 162452675
CID 162452675
4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452923

Frequently Asked Questions

What is the IUPAC name of CID 162452618?
The IUPAC name of CID 162452618 (CID 162452618) is not available.
What is the SMILES notation for CID 162452618?
The canonical SMILES for CID 162452618 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc([Si](C)(C)C)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of CID 162452618?
The InChIKey is HQKPTDLREHEHTD-QWSVJUNDSA-N. The full InChI is InChI=1S/C36H30NOSi.C17H20N.Ir/c1-22-17-26(39(3,4)5)15-16-27(22)31-19-34(37-21-23(31)2)30-12-8-11-29-33-18-25-14-13-24-9-6-7-10-28(24)32(25)20-35(33)38-36(29)30;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h6-11,13-21H,1-5H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3;1D3,11D2;.
What are the key properties of CID 162452618?
CID 162452618 has a molecular weight of 962.37 g/mol, XLogP of 14.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162452618 is sourced from PubChem (CID 162452618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).