CID 176583994

C40H30BIrN2Y-4 — CID 176583994

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]c3ccc4ccccc4c3cc2)[c-]c1-c1ccccn1
InChIInChI=1S/C25H14N.C15H16N.B.Ir.Y/c1-2-9-23-18(6-1)11-12-21-16-20(13-14-24(21)23)19-7-5-8-22(17-19)25-10-3-4-15-26-25;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;;;/h1-7,9-15H;4-7,9-11H,1-3H3;;;/q-3;-1;;;
InChIKeyOOZAVFHMWQQWHW-UHFFFAOYSA-N
MW830.63 g/mol
LogP9.58
Rot. Bonds3

About CID 176583994

CID 176583994 (PubChem CID 176583994) has the molecular formula C40H30BIrN2Y-4 and a molecular weight of 830.63 g/mol.

Molecular Properties

Compound NameCID 176583994
PubChem CID176583994
Molecular FormulaC40H30BIrN2Y-4
Molecular Weight830.63 g/mol
Exact Mass831.12
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]c3ccc4ccccc4c3cc2)[c-]c1-c1ccccn1
InChIInChI=1S/C25H14N.C15H16N.B.Ir.Y/c1-2-9-23-18(6-1)11-12-21-16-20(13-14-24(21)23)19-7-5-8-22(17-19)25-10-3-4-15-26-25;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;;;/h1-7,9-15H;4-7,9-11H,1-3H3;;;/q-3;-1;;;
InChIKeyOOZAVFHMWQQWHW-UHFFFAOYSA-N
XLogP9.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.63
LogP ≤ 59.58
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

CID 177303149
CID 177303149
CID 177303060
CID 177303060
CID 176728737
CID 176728737
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
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 177303050
CID 177303050
CID 177303105
CID 177303105
1-(7-tert-butyl-9,9-dimethyl-3H-fluoren-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775812
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
4-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium
CID 168745084
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285

Frequently Asked Questions

What is the IUPAC name of CID 176583994?
The IUPAC name of CID 176583994 (CID 176583994) is not available.
What is the SMILES notation for CID 176583994?
The canonical SMILES for CID 176583994 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[B].[Ir].[Y].[c-]1ccc(-c2[c-]c3ccc4ccccc4c3cc2)[c-]c1-c1ccccn1.
What is the InChIKey of CID 176583994?
The InChIKey is OOZAVFHMWQQWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N.C15H16N.B.Ir.Y/c1-2-9-23-18(6-1)11-12-21-16-20(13-14-24(21)23)19-7-5-8-22(17-19)25-10-3-4-15-26-25;1-15(2,3)13-9-10-16-14(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 176583994?
CID 176583994 has a molecular weight of 830.63 g/mol, XLogP of 9.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176583994 is sourced from PubChem (CID 176583994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).