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

C45H45B2N3O4 — CID 58526489

IUPAC2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cc(B5OC(C)(C)C(C)(C)O5)cc(-c5ccccc5)c4)n3)c2)OC1(C)C
InChIInChI=1S/C45H45B2N3O4/c1-42(2)43(3,4)52-46(51-42)37-26-33(30-18-12-9-13-19-30)24-35(28-37)40-48-39(32-22-16-11-17-23-32)49-41(50-40)36-25-34(31-20-14-10-15-21-31)27-38(29-36)47-53-44(5,6)45(7,8)54-47/h9-29H,1-8H3
InChIKeyLKMYOONHEFNDKZ-UHFFFAOYSA-N
MW713.50 g/mol
LogP8.81
Rot. Bonds7

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

2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 58526489) has the molecular formula C45H45B2N3O4 and a molecular weight of 713.50 g/mol. Its IUPAC name is 2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID58526489
Molecular FormulaC45H45B2N3O4
Molecular Weight713.50 g/mol
Exact Mass713.36
IUPAC Name2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cc(B5OC(C)(C)C(C)(C)O5)cc(-c5ccccc5)c4)n3)c2)OC1(C)C
InChIInChI=1S/C45H45B2N3O4/c1-42(2)43(3,4)52-46(51-42)37-26-33(30-18-12-9-13-19-30)24-35(28-37)40-48-39(32-22-16-11-17-23-32)49-41(50-40)36-25-34(31-20-14-10-15-21-31)27-38(29-36)47-53-44(5,6)45(7,8)54-47/h9-29H,1-8H3
InChIKeyLKMYOONHEFNDKZ-UHFFFAOYSA-N
XLogP8.81
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.50
LogP ≤ 58.81
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-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 58526489) is 2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC1(C)OB(c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4cc(B5OC(C)(C)C(C)(C)O5)cc(-c5ccccc5)c4)n3)c2)OC1(C)C.
What is the InChIKey of 2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is LKMYOONHEFNDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45B2N3O4/c1-42(2)43(3,4)52-46(51-42)37-26-33(30-18-12-9-13-19-30)24-35(28-37)40-48-39(32-22-16-11-17-23-32)49-41(50-40)36-25-34(31-20-14-10-15-21-31)27-38(29-36)47-53-44(5,6)45(7,8)54-47/h9-29H,1-8H3.
What are the key properties of 2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 713.50 g/mol, XLogP of 8.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,6-bis[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 58526489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).