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

C33H37B2N3O4 — CID 58382622

IUPAC2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C
InChIInChI=1S/C33H37B2N3O4/c1-30(2)31(3,4)40-34(39-30)25-19-24(20-26(21-25)35-41-32(5,6)33(7,8)42-35)29-37-27(22-15-11-9-12-16-22)36-28(38-29)23-17-13-10-14-18-23/h9-21H,1-8H3
InChIKeyMJSGOSDSQQKTOM-UHFFFAOYSA-N
MW561.30 g/mol
LogP5.47
Rot. Bonds5

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

2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 58382622) has the molecular formula C33H37B2N3O4 and a molecular weight of 561.30 g/mol. Its IUPAC name is 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-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-diphenyl-1,3,5-triazine
PubChem CID58382622
Molecular FormulaC33H37B2N3O4
Molecular Weight561.30 g/mol
Exact Mass561.30
IUPAC Name2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C
InChIInChI=1S/C33H37B2N3O4/c1-30(2)31(3,4)40-34(39-30)25-19-24(20-26(21-25)35-41-32(5,6)33(7,8)42-35)29-37-27(22-15-11-9-12-16-22)36-28(38-29)23-17-13-10-14-18-23/h9-21H,1-8H3
InChIKeyMJSGOSDSQQKTOM-UHFFFAOYSA-N
XLogP5.47
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.30
LogP ≤ 55.47
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-diphenyl-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-diphenyl-1,3,5-triazine (CID 58382622) is 2-[3,5-bis(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-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)OB(c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.
What is the InChIKey of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is MJSGOSDSQQKTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37B2N3O4/c1-30(2)31(3,4)40-34(39-30)25-19-24(20-26(21-25)35-41-32(5,6)33(7,8)42-35)29-37-27(22-15-11-9-12-16-22)36-28(38-29)23-17-13-10-14-18-23/h9-21H,1-8H3.
What are the key properties of 2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 561.30 g/mol, XLogP of 5.47, 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-diphenyl-1,3,5-triazine is sourced from PubChem (CID 58382622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).