CID 176728701

C36H29BIrN3SiY-4 — CID 176728701

IUPAC—
SMILESC[Si](C)(C)c1cnc(-c2[c-]cccc2)nc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]cc(-c3ccccc3)cc2)[c-]c1-c1ccccn1
InChIInChI=1S/C23H14N.C13H15N2Si.B.Ir.Y/c1-2-7-18(8-3-1)19-12-14-20(15-13-19)21-9-6-10-22(17-21)23-11-4-5-16-24-23;1-16(2,3)12-9-14-13(15-10-12)11-7-5-4-6-8-11;;;/h1-9,11-14,16H;4-7,9-10H,1-3H3;;;/q-3;-1;;;
InChIKeyUTSJJGWCZHENRQ-UHFFFAOYSA-N
MW823.67 g/mol
LogP7.59
Rot. Bonds5

About CID 176728701

CID 176728701 (PubChem CID 176728701) has the molecular formula C36H29BIrN3SiY-4 and a molecular weight of 823.67 g/mol.

Molecular Properties

Compound NameCID 176728701
PubChem CID176728701
Molecular FormulaC36H29BIrN3SiY-4
Molecular Weight823.67 g/mol
Exact Mass824.09
IUPAC Name—
SMILESC[Si](C)(C)c1cnc(-c2[c-]cccc2)nc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]cc(-c3ccccc3)cc2)[c-]c1-c1ccccn1
InChIInChI=1S/C23H14N.C13H15N2Si.B.Ir.Y/c1-2-7-18(8-3-1)19-12-14-20(15-13-19)21-9-6-10-22(17-21)23-11-4-5-16-24-23;1-16(2,3)12-9-14-13(15-10-12)11-7-5-4-6-8-11;;;/h1-9,11-14,16H;4-7,9-10H,1-3H3;;;/q-3;-1;;;
InChIKeyUTSJJGWCZHENRQ-UHFFFAOYSA-N
XLogP7.59
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.67
LogP ≤ 57.59
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'}

Analyze CID 176728701 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

CID 176728737
CID 176728737
CID 177303149
CID 177303149
CID 177303060
CID 177303060
bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);platinum(2+)
CID 58939535
2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
CID 59005128
pentakis(iridium);2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);5-phenyl-2-phenylpyridine;tetrakis(2-phenylpyridine)
CID 158247432
CID 177303050
CID 177303050
2-[3-[dideuterio(phenyl)methyl]-4-phenylbenzene-6-id-1-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162709659
iridium;tris(2-phenylpyridine)
CID 23386734
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;2-methyl-6-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 158899422
4,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine;iridium;2-methyl-6-(4-phenylbenzene-6-id-1-yl)pyridine
CID 140847517
CID 176583994
CID 176583994

Frequently Asked Questions

What is the IUPAC name of CID 176728701?
The IUPAC name of CID 176728701 (CID 176728701) is not available.
What is the SMILES notation for CID 176728701?
The canonical SMILES for CID 176728701 is C[Si](C)(C)c1cnc(-c2[c-]cccc2)nc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]cc(-c3ccccc3)cc2)[c-]c1-c1ccccn1.
What is the InChIKey of CID 176728701?
The InChIKey is UTSJJGWCZHENRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N.C13H15N2Si.B.Ir.Y/c1-2-7-18(8-3-1)19-12-14-20(15-13-19)21-9-6-10-22(17-21)23-11-4-5-16-24-23;1-16(2,3)12-9-14-13(15-10-12)11-7-5-4-6-8-11;;;/h1-9,11-14,16H;4-7,9-10H,1-3H3;;;/q-3;-1;;;.
What are the key properties of CID 176728701?
CID 176728701 has a molecular weight of 823.67 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176728701 is sourced from PubChem (CID 176728701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).