(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid

C15H14BN3O2 — CID 144602933

IUPAC(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid
SMILESOB(O)c1nc(C2=CCCC=C2)nc(-c2ccccc2)n1
InChIInChI=1S/C15H14BN3O2/c20-16(21)15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1,3-5,7-10,20-21H,2,6H2
InChIKeySVOLJEVIJFVHIE-UHFFFAOYSA-N
MW279.11 g/mol
LogP0.95
Rot. Bonds3

About (4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid

(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid (PubChem CID 144602933) has the molecular formula C15H14BN3O2 and a molecular weight of 279.11 g/mol. Its IUPAC name is (4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid.

Molecular Properties

Compound Name(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid
PubChem CID144602933
Molecular FormulaC15H14BN3O2
Molecular Weight279.11 g/mol
Exact Mass279.12
IUPAC Name(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid
SMILESOB(O)c1nc(C2=CCCC=C2)nc(-c2ccccc2)n1
InChIInChI=1S/C15H14BN3O2/c20-16(21)15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1,3-5,7-10,20-21H,2,6H2
InChIKeySVOLJEVIJFVHIE-UHFFFAOYSA-N
XLogP0.95
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(3Z)-5-bromohexa-1,3,5-trien-2-yl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine
CID 163977720
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
2-N-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-phenylbenzene-1,2-diamine
CID 142351556
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-phenyl-1,3,5-triazine
CID 146207336
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 142451993
2-cyclohexa-1,5-dien-1-yl-4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-2-ylphenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 174349088
9-[10-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,4-dihydroanthracen-9-yl]carbazole
CID 145055582
[3-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl] trifluoromethanesulfonate
CID 145233243
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
2-cyclohexa-1,5-dien-1-yl-4-naphtho[2,3-b][1]benzofuran-9-yl-6-phenyl-1,3,5-triazine
CID 168740292
2-cyclohexa-1,5-dien-1-yl-4-[4-[2-[4-(3,4-dihydropyridin-6-yl)phenyl]propan-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146384831

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid?
The IUPAC name of (4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid (CID 144602933) is (4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid.
What is the SMILES notation for (4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid?
The canonical SMILES for (4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid is OB(O)c1nc(C2=CCCC=C2)nc(-c2ccccc2)n1.
What is the InChIKey of (4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid?
The InChIKey is SVOLJEVIJFVHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BN3O2/c20-16(21)15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12/h1,3-5,7-10,20-21H,2,6H2.
What are the key properties of (4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid?
(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid has a molecular weight of 279.11 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)boronic acid is sourced from PubChem (CID 144602933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).