CID 177303105

C35H20BFIrN3Y-4 — CID 177303105

IUPAC—
SMILESFc1c[c-]c(-c2ccccn2)cc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]nc3c(ccc4ccccc43)c2)[c-]c1-c1ccccn1
InChIInChI=1S/C24H13N2.C11H7FN.B.Ir.Y/c1-2-9-22-17(6-1)11-12-20-15-21(16-26-24(20)22)18-7-5-8-19(14-18)23-10-3-4-13-25-23;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;/h1-7,9-13,15H;1-4,6-8H;;;/q-3;-1;;;
InChIKeyNHCFZVVMOGEUSI-UHFFFAOYSA-N
MW793.50 g/mol
LogP7.82
Rot. Bonds3

About CID 177303105

CID 177303105 (PubChem CID 177303105) has the molecular formula C35H20BFIrN3Y-4 and a molecular weight of 793.50 g/mol.

Molecular Properties

Compound NameCID 177303105
PubChem CID177303105
Molecular FormulaC35H20BFIrN3Y-4
Molecular Weight793.50 g/mol
Exact Mass794.04
IUPAC Name—
SMILESFc1c[c-]c(-c2ccccn2)cc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]nc3c(ccc4ccccc43)c2)[c-]c1-c1ccccn1
InChIInChI=1S/C24H13N2.C11H7FN.B.Ir.Y/c1-2-9-22-17(6-1)11-12-20-15-21(16-26-24(20)22)18-7-5-8-19(14-18)23-10-3-4-13-25-23;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;/h1-7,9-13,15H;1-4,6-8H;;;/q-3;-1;;;
InChIKeyNHCFZVVMOGEUSI-UHFFFAOYSA-N
XLogP7.82
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.50
LogP ≤ 57.82
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

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CID 176583994
bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);bis(platinum(2+));bis(pyrido[2,3-b]indol-9-ide)
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CID 177303060
CID 177303060
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;methyl-(2-methylphosphanylphenyl)phosphane
CID 23531572
CID 177303149
CID 177303149
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid
CID 91867153
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-(2H-naphthalen-2-id-1-yl)-4-(1-phenylethyl)pyridine
CID 162707677
3-(2H-naphthalen-2-id-1-yl)-6-pyridin-2-yl-2H-pyridin-2-ide;yttrium
CID 58813552
1-(4-fluorobenzene-6-id-1-yl)isoquinoline
CID 102348692
bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate
CID 163409812

Frequently Asked Questions

What is the IUPAC name of CID 177303105?
The IUPAC name of CID 177303105 (CID 177303105) is not available.
What is the SMILES notation for CID 177303105?
The canonical SMILES for CID 177303105 is Fc1c[c-]c(-c2ccccn2)cc1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]nc3c(ccc4ccccc43)c2)[c-]c1-c1ccccn1.
What is the InChIKey of CID 177303105?
The InChIKey is NHCFZVVMOGEUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N2.C11H7FN.B.Ir.Y/c1-2-9-22-17(6-1)11-12-20-15-21(16-26-24(20)22)18-7-5-8-19(14-18)23-10-3-4-13-25-23;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;/h1-7,9-13,15H;1-4,6-8H;;;/q-3;-1;;;.
What are the key properties of CID 177303105?
CID 177303105 has a molecular weight of 793.50 g/mol, XLogP of 7.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303105 is sourced from PubChem (CID 177303105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).