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

C42H35BN6O2 — CID 140770132

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C
InChIInChI=1S/C42H35BN6O2/c1-41(2)42(3,4)51-43(50-41)34-26-32(39-46-35(28-17-9-5-10-18-28)44-36(47-39)29-19-11-6-12-20-29)25-33(27-34)40-48-37(30-21-13-7-14-22-30)45-38(49-40)31-23-15-8-16-24-31/h5-27H,1-4H3
InChIKeyZHPIIMZWIGRJJI-UHFFFAOYSA-N
MW666.59 g/mol
LogP8.36
Rot. Bonds7

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

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 140770132) has the molecular formula C42H35BN6O2 and a molecular weight of 666.59 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID140770132
Molecular FormulaC42H35BN6O2
Molecular Weight666.59 g/mol
Exact Mass666.29
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C
InChIInChI=1S/C42H35BN6O2/c1-41(2)42(3,4)51-43(50-41)34-26-32(39-46-35(28-17-9-5-10-18-28)44-36(47-39)29-19-11-6-12-20-29)25-33(27-34)40-48-37(30-21-13-7-14-22-30)45-38(49-40)31-23-15-8-16-24-31/h5-27H,1-4H3
InChIKeyZHPIIMZWIGRJJI-UHFFFAOYSA-N
XLogP8.36
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 140770132) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is ZHPIIMZWIGRJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35BN6O2/c1-41(2)42(3,4)51-43(50-41)34-26-32(39-46-35(28-17-9-5-10-18-28)44-36(47-39)29-19-11-6-12-20-29)25-33(27-34)40-48-37(30-21-13-7-14-22-30)45-38(49-40)31-23-15-8-16-24-31/h5-27H,1-4H3.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 666.59 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 140770132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).