CID 177303149

C36H28BIrN2Y-4 — CID 177303149

IUPAC—
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]c3ccccc3cc2)[c-]c1-c1ccccn1
InChIInChI=1S/C21H12N.C15H16N.B.Ir.Y/c1-2-7-17-14-19(12-11-16(17)6-1)18-8-5-9-20(15-18)21-10-3-4-13-22-21;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;;;/h1-8,10-13H;4-7,9-11H,1-3H3;;;/q-3;-1;;;
InChIKeyRLSZIPGZCLWVHE-UHFFFAOYSA-N
MW780.57 g/mol
LogP8.43
Rot. Bonds3

About CID 177303149

CID 177303149 (PubChem CID 177303149) has the molecular formula C36H28BIrN2Y-4 and a molecular weight of 780.57 g/mol.

Molecular Properties

Compound NameCID 177303149
PubChem CID177303149
Molecular FormulaC36H28BIrN2Y-4
Molecular Weight780.57 g/mol
Exact Mass781.11
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]c3ccccc3cc2)[c-]c1-c1ccccn1
InChIInChI=1S/C21H12N.C15H16N.B.Ir.Y/c1-2-7-17-14-19(12-11-16(17)6-1)18-8-5-9-20(15-18)21-10-3-4-13-22-21;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;;;/h1-8,10-13H;4-7,9-11H,1-3H3;;;/q-3;-1;;;
InChIKeyRLSZIPGZCLWVHE-UHFFFAOYSA-N
XLogP8.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.57
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 177303149?
The IUPAC name of CID 177303149 (CID 177303149) is not available.
What is the SMILES notation for CID 177303149?
The canonical SMILES for CID 177303149 is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]c3ccccc3cc2)[c-]c1-c1ccccn1.
What is the InChIKey of CID 177303149?
The InChIKey is RLSZIPGZCLWVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N.C15H16N.B.Ir.Y/c1-2-7-17-14-19(12-11-16(17)6-1)18-8-5-9-20(15-18)21-10-3-4-13-22-21;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;;;/h1-8,10-13H;4-7,9-11H,1-3H3;;;/q-3;-1;;;.
What are the key properties of CID 177303149?
CID 177303149 has a molecular weight of 780.57 g/mol, XLogP of 8.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303149 is sourced from PubChem (CID 177303149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).