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

C39H34BN3O2 — CID 123987767

IUPAC2,4-bis(4-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)OC1(C)C
InChIInChI=1S/C39H34BN3O2/c1-38(2)39(3,4)45-40(44-38)34-17-11-16-33(26-34)37-42-35(31-22-18-29(19-23-31)27-12-7-5-8-13-27)41-36(43-37)32-24-20-30(21-25-32)28-14-9-6-10-15-28/h5-26H,1-4H3
InChIKeyNSDHLSYWYDYEIL-UHFFFAOYSA-N
MW587.53 g/mol
LogP8.51
Rot. Bonds6

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

2,4-bis(4-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 123987767) has the molecular formula C39H34BN3O2 and a molecular weight of 587.53 g/mol. Its IUPAC name is 2,4-bis(4-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID123987767
Molecular FormulaC39H34BN3O2
Molecular Weight587.53 g/mol
Exact Mass587.27
IUPAC Name2,4-bis(4-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)OC1(C)C
InChIInChI=1S/C39H34BN3O2/c1-38(2)39(3,4)45-40(44-38)34-17-11-16-33(26-34)37-42-35(31-22-18-29(19-23-31)27-12-7-5-8-13-27)41-36(43-37)32-24-20-30(21-25-32)28-14-9-6-10-15-28/h5-26H,1-4H3
InChIKeyNSDHLSYWYDYEIL-UHFFFAOYSA-N
XLogP8.51
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 58.51
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-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 123987767) is 2,4-bis(4-phenylphenyl)-6-[3-(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-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC1(C)OB(c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)OC1(C)C.
What is the InChIKey of 2,4-bis(4-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is NSDHLSYWYDYEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34BN3O2/c1-38(2)39(3,4)45-40(44-38)34-17-11-16-33(26-34)37-42-35(31-22-18-29(19-23-31)27-12-7-5-8-13-27)41-36(43-37)32-24-20-30(21-25-32)28-14-9-6-10-15-28/h5-26H,1-4H3.
What are the key properties of 2,4-bis(4-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2,4-bis(4-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 587.53 g/mol, XLogP of 8.51, 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-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 123987767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).