CID 159891967

C68H70BIr2N4O7SSi2-4 — CID 159891967

IUPAC—
SMILESC.C#C.CO.CO.CS(=O)(=O)[O-].C[Si](C)(C)c1cccc2c1oc1c(-c3ccccn3)[c-]ccc12.C[Si](C)(C)c1cccc2c1oc1c(-c3ccccn3)cccc12.[B].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H19NOSi.C20H18NOSi.2C11H8N.C2H2.CH4O3S.2CH4O.CH4.B.2Ir/c2*1-23(2,3)18-12-7-9-15-14-8-6-10-16(19(14)22-20(15)18)17-11-4-5-13-21-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2;1-5(2,3)4;2*1-2;;;;/h4-13H,1-3H3;4-9,11-13H,1-3H3;2*1-6,8-9H;1-2H;1H3,(H,2,3,4);2*2H,1H3;1H4;;;/q;3*-1;;;;;;;;/p-1
InChIKeyNILKWJLVWJBANJ-UHFFFAOYSA-M
MW1538.81 g/mol
LogP14.16
Rot. Bonds6

About CID 159891967

CID 159891967 (PubChem CID 159891967) has the molecular formula C68H70BIr2N4O7SSi2-4 and a molecular weight of 1538.81 g/mol.

Molecular Properties

Compound NameCID 159891967
PubChem CID159891967
Molecular FormulaC68H70BIr2N4O7SSi2-4
Molecular Weight1538.81 g/mol
Exact Mass1539.39
IUPAC Name—
SMILESC.C#C.CO.CO.CS(=O)(=O)[O-].C[Si](C)(C)c1cccc2c1oc1c(-c3ccccn3)[c-]ccc12.C[Si](C)(C)c1cccc2c1oc1c(-c3ccccn3)cccc12.[B].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H19NOSi.C20H18NOSi.2C11H8N.C2H2.CH4O3S.2CH4O.CH4.B.2Ir/c2*1-23(2,3)18-12-7-9-15-14-8-6-10-16(19(14)22-20(15)18)17-11-4-5-13-21-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2;1-5(2,3)4;2*1-2;;;;/h4-13H,1-3H3;4-9,11-13H,1-3H3;2*1-6,8-9H;1-2H;1H3,(H,2,3,4);2*2H,1H3;1H4;;;/q;3*-1;;;;;;;;/p-1
InChIKeyNILKWJLVWJBANJ-UHFFFAOYSA-M
XLogP14.16
TPSA175.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.81
LogP ≤ 514.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze CID 159891967 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclohexyl-2-phenylpyridine;iridium;trimethyl-(6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)silane
CID 155608565
2-(6-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 153464747
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-5-propan-2-ylpyridine
CID 164797977
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-4-propan-2-ylpyridine
CID 164797671
2-(7-fluoro-6-naphthalen-1-yl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 165386052
iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168730311
bis(iridium);2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 163719689
CID 159166541
CID 159166541
2-(9-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 153464733
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
iridium;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 156686689
CID 161419038
CID 161419038

Frequently Asked Questions

What is the IUPAC name of CID 159891967?
The IUPAC name of CID 159891967 (CID 159891967) is not available.
What is the SMILES notation for CID 159891967?
The canonical SMILES for CID 159891967 is C.C#C.CO.CO.CS(=O)(=O)[O-].C[Si](C)(C)c1cccc2c1oc1c(-c3ccccn3)[c-]ccc12.C[Si](C)(C)c1cccc2c1oc1c(-c3ccccn3)cccc12.[B].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 159891967?
The InChIKey is NILKWJLVWJBANJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19NOSi.C20H18NOSi.2C11H8N.C2H2.CH4O3S.2CH4O.CH4.B.2Ir/c2*1-23(2,3)18-12-7-9-15-14-8-6-10-16(19(14)22-20(15)18)17-11-4-5-13-21-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2;1-5(2,3)4;2*1-2;;;;/h4-13H,1-3H3;4-9,11-13H,1-3H3;2*1-6,8-9H;1-2H;1H3,(H,2,3,4);2*2H,1H3;1H4;;;/q;3*-1;;;;;;;;/p-1.
What are the key properties of CID 159891967?
CID 159891967 has a molecular weight of 1538.81 g/mol, XLogP of 14.16, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159891967 is sourced from PubChem (CID 159891967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).