CID 176728737

C39H30BIrN2SiY-4 — CID 176728737

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]c3c(cc2)ccc2ccccc23)[c-]c1-c1ccccn1
InChIInChI=1S/C25H14N.C14H16NSi.B.Ir.Y/c1-2-9-23-18(6-1)11-12-19-13-14-21(17-24(19)23)20-7-5-8-22(16-20)25-10-3-4-15-26-25;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;;;/h1-7,9-15H;4-7,9-11H,1-3H3;;;/q-3;-1;;;
InChIKeyIOILPLHTMFLTHD-UHFFFAOYSA-N
MW846.70 g/mol
LogP8.83
Rot. Bonds4

About CID 176728737

CID 176728737 (PubChem CID 176728737) has the molecular formula C39H30BIrN2SiY-4 and a molecular weight of 846.70 g/mol.

Molecular Properties

Compound NameCID 176728737
PubChem CID176728737
Molecular FormulaC39H30BIrN2SiY-4
Molecular Weight846.70 g/mol
Exact Mass847.10
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]c3c(cc2)ccc2ccccc23)[c-]c1-c1ccccn1
InChIInChI=1S/C25H14N.C14H16NSi.B.Ir.Y/c1-2-9-23-18(6-1)11-12-19-13-14-21(17-24(19)23)20-7-5-8-22(16-20)25-10-3-4-15-26-25;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;;;/h1-7,9-15H;4-7,9-11H,1-3H3;;;/q-3;-1;;;
InChIKeyIOILPLHTMFLTHD-UHFFFAOYSA-N
XLogP8.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.70
LogP ≤ 58.83
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 177303060
CID 177303105
CID 177303105
CID 177303050
CID 177303050
CID 165170877
CID 165170877
iridium;2-phenyl-4-(1-phenylethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162709837
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CID 59470354
2-(7-benzyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162708739
2-[3-[dideuterio(phenyl)methyl]-4-phenylbenzene-6-id-1-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
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iridium;tris(2-phenylpyridine)
CID 23386734

Frequently Asked Questions

What is the IUPAC name of CID 176728737?
The IUPAC name of CID 176728737 (CID 176728737) is not available.
What is the SMILES notation for CID 176728737?
The canonical SMILES for CID 176728737 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]c3c(cc2)ccc2ccccc23)[c-]c1-c1ccccn1.
What is the InChIKey of CID 176728737?
The InChIKey is IOILPLHTMFLTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N.C14H16NSi.B.Ir.Y/c1-2-9-23-18(6-1)11-12-19-13-14-21(17-24(19)23)20-7-5-8-22(16-20)25-10-3-4-15-26-25;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;;;/h1-7,9-15H;4-7,9-11H,1-3H3;;;/q-3;-1;;;.
What are the key properties of CID 176728737?
CID 176728737 has a molecular weight of 846.70 g/mol, XLogP of 8.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176728737 is sourced from PubChem (CID 176728737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).