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

C35H42BN3O2 — CID 70800079

IUPAC2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C35H42BN3O2/c1-32(2,3)26-17-11-23(12-18-26)29-37-30(24-13-19-27(20-14-24)33(4,5)6)39-31(38-29)25-15-21-28(22-16-25)36-40-34(7,8)35(9,10)41-36/h11-22H,1-10H3
InChIKeyTUHFNWIWWDDNSI-UHFFFAOYSA-N
MW547.55 g/mol
LogP7.77
Rot. Bonds4

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

2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 70800079) has the molecular formula C35H42BN3O2 and a molecular weight of 547.55 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID70800079
Molecular FormulaC35H42BN3O2
Molecular Weight547.55 g/mol
Exact Mass547.34
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C35H42BN3O2/c1-32(2,3)26-17-11-23(12-18-26)29-37-30(24-13-19-27(20-14-24)33(4,5)6)39-31(38-29)25-15-21-28(22-16-25)36-40-34(7,8)35(9,10)41-36/h11-22H,1-10H3
InChIKeyTUHFNWIWWDDNSI-UHFFFAOYSA-N
XLogP7.77
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 70800079) is 2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC(C)(C)c1ccc(-c2nc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is TUHFNWIWWDDNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BN3O2/c1-32(2,3)26-17-11-23(12-18-26)29-37-30(24-13-19-27(20-14-24)33(4,5)6)39-31(38-29)25-15-21-28(22-16-25)36-40-34(7,8)35(9,10)41-36/h11-22H,1-10H3.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 547.55 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 70800079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).