tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate

C90H72BN3O3 — CID 159564234

IUPACtris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate
SMILESC[n+]1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.C[n+]1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.C[n+]1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.[O-]B([O-])[O-]
InChIInChI=1S/3C30H24N.BO3/c3*1-31-22-27(23-14-6-2-7-15-23)28(24-16-8-3-9-17-24)29(25-18-10-4-11-19-25)30(31)26-20-12-5-13-21-26;2-1(3)4/h3*2-22H,1H3;/q3*+1;-3
InChIKeyMGZSEKJVWAVUPJ-UHFFFAOYSA-N
MW1254.40 g/mol
LogP17.59
Rot. Bonds12

About tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate

tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate (PubChem CID 159564234) has the molecular formula C90H72BN3O3 and a molecular weight of 1254.40 g/mol. Its IUPAC name is tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate.

Molecular Properties

Compound Nametris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate
PubChem CID159564234
Molecular FormulaC90H72BN3O3
Molecular Weight1254.40 g/mol
Exact Mass1253.57
IUPAC Nametris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate
SMILESC[n+]1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.C[n+]1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.C[n+]1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.[O-]B([O-])[O-]
InChIInChI=1S/3C30H24N.BO3/c3*1-31-22-27(23-14-6-2-7-15-23)28(24-16-8-3-9-17-24)29(25-18-10-4-11-19-25)30(31)26-20-12-5-13-21-26;2-1(3)4/h3*2-22H,1H3;/q3*+1;-3
InChIKeyMGZSEKJVWAVUPJ-UHFFFAOYSA-N
XLogP17.59
TPSA80.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.40
LogP ≤ 517.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-2,3,4,5-tetraphenylpyridin-1-ium perchlorate
CID 56955557
2-methyl-1-(2-methylphenyl)-4-phenylisoquinolin-2-ium
CID 153369780
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
phosphanium 2,3,4,5-tetraphenylphenolate
CID 87286180
lithium 2,3,4,5-tetraphenylphenolate
CID 122517105
3,4,5-triphenyl-2-phosphaniumylphenolate
CID 87061436
methane;1,2,3,4,5-pentakis-phenylbenzene;1,2,4,5-tetraphenylbenzene
CID 161142859
tris(1-(diphenylmethyl)-2,3,4,5-tetrakis(4-methylphenyl)benzene);borate
CID 159635362
2,3-diphenylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 19931086
2,4-dimethyl-1,3,5-triphenylbenzene
CID 54408386
1-methyl-3,5-diphenylpyrazin-1-ium perchlorate
CID 12065475
zinc;2,6-diphenylphenolate;ethane
CID 160596418

Frequently Asked Questions

What is the IUPAC name of tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate?
The IUPAC name of tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate (CID 159564234) is tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate.
What is the SMILES notation for tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate?
The canonical SMILES for tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate is C[n+]1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.C[n+]1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.C[n+]1cc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1.[O-]B([O-])[O-].
What is the InChIKey of tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate?
The InChIKey is MGZSEKJVWAVUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H24N.BO3/c3*1-31-22-27(23-14-6-2-7-15-23)28(24-16-8-3-9-17-24)29(25-18-10-4-11-19-25)30(31)26-20-12-5-13-21-26;2-1(3)4/h3*2-22H,1H3;/q3*+1;-3.
What are the key properties of tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate?
tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate has a molecular weight of 1254.40 g/mol, XLogP of 17.59, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-methyl-2,3,4,5-tetraphenylpyridin-1-ium);borate is sourced from PubChem (CID 159564234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).