phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide

C43H36BNO — CID 10841187

IUPACphenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide
SMILESO=C(c1ccccc1)c1ccc(C[n+]2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C19H16NO/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;21-19(17-7-3-1-4-8-17)18-11-9-16(10-12-18)15-20-13-5-2-6-14-20/h1-20H;1-14H,15H2/q-1;+1
InChIKeyOXULOSNBNDPOFQ-UHFFFAOYSA-N
MW593.58 g/mol
LogP6.32
Rot. Bonds8

About phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide

phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide (PubChem CID 10841187) has the molecular formula C43H36BNO and a molecular weight of 593.58 g/mol. Its IUPAC name is phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide.

Molecular Properties

Compound Namephenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide
PubChem CID10841187
Molecular FormulaC43H36BNO
Molecular Weight593.58 g/mol
Exact Mass593.29
IUPAC Namephenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide
SMILESO=C(c1ccccc1)c1ccc(C[n+]2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C19H16NO/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;21-19(17-7-3-1-4-8-17)18-11-9-16(10-12-18)15-20-13-5-2-6-14-20/h1-20H;1-14H,15H2/q-1;+1
InChIKeyOXULOSNBNDPOFQ-UHFFFAOYSA-N
XLogP6.32
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-[(4-benzoylpyridin-1-ium-1-yl)methyl]benzonitrile
CID 8858902
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
1-benzylpyridin-1-ium;copper
CID 175162288
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
1-benzylpyridin-1-ium;ethane
CID 90840399
diphenylmethanone
CID 3102
4-[[4-[1-[(4-carboxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 86074431
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide)
CID 88512061
[4-(hydroperoxymethyl)phenyl]-phenylmethanone
CID 140726155
phenyl-(4-phenylphenyl)methanone
CID 155775877
bis(1-benzylpyridin-1-ium);tetrachlorocopper(2-)
CID 171716508

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide?
The IUPAC name of phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide (CID 10841187) is phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide.
What is the SMILES notation for phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide?
The canonical SMILES for phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide is O=C(c1ccccc1)c1ccc(C[n+]2ccccc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide?
The InChIKey is OXULOSNBNDPOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C19H16NO/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;21-19(17-7-3-1-4-8-17)18-11-9-16(10-12-18)15-20-13-5-2-6-14-20/h1-20H;1-14H,15H2/q-1;+1.
What are the key properties of phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide?
phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide has a molecular weight of 593.58 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(pyridin-1-ium-1-ylmethyl)phenyl]methanone;tetraphenylboranuide is sourced from PubChem (CID 10841187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).