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

C47H50BN3O2 — CID 58412086

IUPAC2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C47H50BN3O2/c1-44(2,3)38-25-19-33(20-26-38)31-11-15-35(16-12-31)41-49-42(36-17-13-32(14-18-36)34-21-27-39(28-22-34)45(4,5)6)51-43(50-41)37-23-29-40(30-24-37)48-52-46(7,8)47(9,10)53-48/h11-30H,1-10H3
InChIKeyLMQSINQBDFEHEX-UHFFFAOYSA-N
MW699.75 g/mol
LogP11.10
Rot. Bonds6

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

2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 58412086) has the molecular formula C47H50BN3O2 and a molecular weight of 699.75 g/mol. Its IUPAC name is 2,4-bis[4-(4-tert-butylphenyl)phenyl]-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-(4-tert-butylphenyl)phenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID58412086
Molecular FormulaC47H50BN3O2
Molecular Weight699.75 g/mol
Exact Mass699.40
IUPAC Name2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C47H50BN3O2/c1-44(2,3)38-25-19-33(20-26-38)31-11-15-35(16-12-31)41-49-42(36-17-13-32(14-18-36)34-21-27-39(28-22-34)45(4,5)6)51-43(50-41)37-23-29-40(30-24-37)48-52-46(7,8)47(9,10)53-48/h11-30H,1-10H3
InChIKeyLMQSINQBDFEHEX-UHFFFAOYSA-N
XLogP11.10
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.75
LogP ≤ 511.10
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-(4-tert-butylphenyl)phenyl]-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-(4-tert-butylphenyl)phenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 58412086) is 2,4-bis[4-(4-tert-butylphenyl)phenyl]-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-(4-tert-butylphenyl)phenyl]-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-(4-tert-butylphenyl)phenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC(C)(C)c1ccc(-c2ccc(-c3nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is LMQSINQBDFEHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50BN3O2/c1-44(2,3)38-25-19-33(20-26-38)31-11-15-35(16-12-31)41-49-42(36-17-13-32(14-18-36)34-21-27-39(28-22-34)45(4,5)6)51-43(50-41)37-23-29-40(30-24-37)48-52-46(7,8)47(9,10)53-48/h11-30H,1-10H3.
What are the key properties of 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 699.75 g/mol, XLogP of 11.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(4-tert-butylphenyl)phenyl]-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 58412086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).