CID 177303060

C39H29BIrN3Y-4 — CID 177303060

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]cc3ccc4ccccc4c3c2)[c-]c1-c1ccccn1
InChIInChI=1S/C25H14N.C14H15N2.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;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;;;/h1-7,9-13,15,17H;4-7,9-10H,1-3H3;;;/q-3;-1;;;
InChIKeyQCSDSSJFIZMHON-UHFFFAOYSA-N
MW831.62 g/mol
LogP8.98
Rot. Bonds3

About CID 177303060

CID 177303060 (PubChem CID 177303060) has the molecular formula C39H29BIrN3Y-4 and a molecular weight of 831.62 g/mol.

Molecular Properties

Compound NameCID 177303060
PubChem CID177303060
Molecular FormulaC39H29BIrN3Y-4
Molecular Weight831.62 g/mol
Exact Mass832.12
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]cc3ccc4ccccc4c3c2)[c-]c1-c1ccccn1
InChIInChI=1S/C25H14N.C14H15N2.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;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;;;/h1-7,9-13,15,17H;4-7,9-10H,1-3H3;;;/q-3;-1;;;
InChIKeyQCSDSSJFIZMHON-UHFFFAOYSA-N
XLogP8.98
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.62
LogP ≤ 58.98
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 176583994
CID 176583994
CID 177303149
CID 177303149
4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine
CID 168745330
CID 176728737
CID 176728737
CID 176728701
CID 176728701
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
CID 177303105
CID 177303105
CID 172534888
CID 172534888
CID 177303050
CID 177303050
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506649
CID 176624428
CID 176624428
4-(1,1-dideuterio-2-methylpropyl)-2-(3H-phenanthren-3-id-2-yl)pyridine;iridium;2-phenylpyridine
CID 164792157

Frequently Asked Questions

What is the IUPAC name of CID 177303060?
The IUPAC name of CID 177303060 (CID 177303060) is not available.
What is the SMILES notation for CID 177303060?
The canonical SMILES for CID 177303060 is CC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]cc3ccc4ccccc4c3c2)[c-]c1-c1ccccn1.
What is the InChIKey of CID 177303060?
The InChIKey is QCSDSSJFIZMHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N.C14H15N2.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;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;;;/h1-7,9-13,15,17H;4-7,9-10H,1-3H3;;;/q-3;-1;;;.
What are the key properties of CID 177303060?
CID 177303060 has a molecular weight of 831.62 g/mol, XLogP of 8.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303060 is sourced from PubChem (CID 177303060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).