2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C54H43BN6O2 — CID 123801624

IUPAC2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)OC1(C)C
InChIInChI=1S/C54H43BN6O2/c1-53(2)54(3,4)63-55(62-53)46-34-44(40-27-17-29-42(31-40)51-58-47(36-19-9-5-10-20-36)56-48(59-51)37-21-11-6-12-22-37)33-45(35-46)41-28-18-30-43(32-41)52-60-49(38-23-13-7-14-24-38)57-50(61-52)39-25-15-8-16-26-39/h5-35H,1-4H3
InChIKeySSWMGSVBIKHDKG-UHFFFAOYSA-N
MW818.79 g/mol
LogP11.69
Rot. Bonds9

About 2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 123801624) has the molecular formula C54H43BN6O2 and a molecular weight of 818.79 g/mol. Its IUPAC name is 2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID123801624
Molecular FormulaC54H43BN6O2
Molecular Weight818.79 g/mol
Exact Mass818.35
IUPAC Name2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)OC1(C)C
InChIInChI=1S/C54H43BN6O2/c1-53(2)54(3,4)63-55(62-53)46-34-44(40-27-17-29-42(31-40)51-58-47(36-19-9-5-10-20-36)56-48(59-51)37-21-11-6-12-22-37)33-45(35-46)41-28-18-30-43(32-41)52-60-49(38-23-13-7-14-24-38)57-50(61-52)39-25-15-8-16-26-39/h5-35H,1-4H3
InChIKeySSWMGSVBIKHDKG-UHFFFAOYSA-N
XLogP11.69
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.79
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 123801624) is 2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)OB(c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c2)OC1(C)C.
What is the InChIKey of 2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is SSWMGSVBIKHDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43BN6O2/c1-53(2)54(3,4)63-55(62-53)46-34-44(40-27-17-29-42(31-40)51-58-47(36-19-9-5-10-20-36)56-48(59-51)37-21-11-6-12-22-37)33-45(35-46)41-28-18-30-43(32-41)52-60-49(38-23-13-7-14-24-38)57-50(61-52)39-25-15-8-16-26-39/h5-35H,1-4H3.
What are the key properties of 2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 818.79 g/mol, XLogP of 11.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 123801624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).