2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane

C62H48BBrCl2N8O2 — CID 159570146

IUPAC2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane
SMILESC.C.Clc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cncc3ccccc23)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cncc2ccccc12
InChIInChI=1S/C30H19ClN4.C21H13BrClN3.C9H8BNO2.2CH4/c31-25-16-23(27-19-32-18-22-13-7-8-14-26(22)27)15-24(17-25)30-34-28(20-9-3-1-4-10-20)33-29(35-30)21-11-5-2-6-12-21;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;;/h1-19H;1-13H;1-6,12-13H;2*1H4
InChIKeyMHSANGOFSLHDKM-UHFFFAOYSA-N
MW1098.74 g/mol
LogP15.22
Rot. Bonds8

About 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane

2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane (PubChem CID 159570146) has the molecular formula C62H48BBrCl2N8O2 and a molecular weight of 1098.74 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane
PubChem CID159570146
Molecular FormulaC62H48BBrCl2N8O2
Molecular Weight1098.74 g/mol
Exact Mass1096.26
IUPAC Name2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane
SMILESC.C.Clc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cncc3ccccc23)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cncc2ccccc12
InChIInChI=1S/C30H19ClN4.C21H13BrClN3.C9H8BNO2.2CH4/c31-25-16-23(27-19-32-18-22-13-7-8-14-26(22)27)15-24(17-25)30-34-28(20-9-3-1-4-10-20)33-29(35-30)21-11-5-2-6-12-21;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;;/h1-19H;1-13H;1-6,12-13H;2*1H4
InChIKeyMHSANGOFSLHDKM-UHFFFAOYSA-N
XLogP15.22
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.74
LogP ≤ 515.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane (CID 159570146) is 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane is C.C.Clc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cncc3ccccc23)c1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cncc2ccccc12.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane?
The InChIKey is MHSANGOFSLHDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClN4.C21H13BrClN3.C9H8BNO2.2CH4/c31-25-16-23(27-19-32-18-22-13-7-8-14-26(22)27)15-24(17-25)30-34-28(20-9-3-1-4-10-20)33-29(35-30)21-11-5-2-6-12-21;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;;/h1-19H;1-13H;1-6,12-13H;2*1H4.
What are the key properties of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane?
2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane has a molecular weight of 1098.74 g/mol, XLogP of 15.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4-[3-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]isoquinoline;isoquinolin-4-ylboronic acid;methane is sourced from PubChem (CID 159570146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).