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

C35H41B2N3O4 — CID 58382620

IUPAC2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(B4OC(C)(C)C(C)(C)O4)c3)n2)cc1
InChIInChI=1S/C35H41B2N3O4/c1-22-11-15-24(16-12-22)29-38-30(25-17-13-23(2)14-18-25)40-31(39-29)26-19-27(36-41-32(3,4)33(5,6)42-36)21-28(20-26)37-43-34(7,8)35(9,10)44-37/h11-21H,1-10H3
InChIKeyUNLIWDPJCAWWGI-UHFFFAOYSA-N
MW589.35 g/mol
LogP6.09
Rot. Bonds5

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

2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine (PubChem CID 58382620) has the molecular formula C35H41B2N3O4 and a molecular weight of 589.35 g/mol. Its IUPAC name is 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
PubChem CID58382620
Molecular FormulaC35H41B2N3O4
Molecular Weight589.35 g/mol
Exact Mass589.33
IUPAC Name2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(B4OC(C)(C)C(C)(C)O4)c3)n2)cc1
InChIInChI=1S/C35H41B2N3O4/c1-22-11-15-24(16-12-22)29-38-30(25-17-13-23(2)14-18-25)40-31(39-29)26-19-27(36-41-32(3,4)33(5,6)42-36)21-28(20-26)37-43-34(7,8)35(9,10)44-37/h11-21H,1-10H3
InChIKeyUNLIWDPJCAWWGI-UHFFFAOYSA-N
XLogP6.09
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.35
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine (CID 58382620) is 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine is Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(B4OC(C)(C)C(C)(C)O4)c3)n2)cc1.
What is the InChIKey of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The InChIKey is UNLIWDPJCAWWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41B2N3O4/c1-22-11-15-24(16-12-22)29-38-30(25-17-13-23(2)14-18-25)40-31(39-29)26-19-27(36-41-32(3,4)33(5,6)42-36)21-28(20-26)37-43-34(7,8)35(9,10)44-37/h11-21H,1-10H3.
What are the key properties of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine?
2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine has a molecular weight of 589.35 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 58382620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).