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

C39H41B2N3O4 — CID 131746321

IUPAC2-(4-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)OC1(C)C
InChIInChI=1S/C39H41B2N3O4/c1-36(2)37(3,4)46-40(45-36)31-22-18-29(19-23-31)34-42-33(28-16-14-27(15-17-28)26-12-10-9-11-13-26)43-35(44-34)30-20-24-32(25-21-30)41-47-38(5,6)39(7,8)48-41/h9-25H,1-8H3
InChIKeyZOLVYJFCVYWBST-UHFFFAOYSA-N
MW637.40 g/mol
LogP7.14
Rot. Bonds6

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

2-(4-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 131746321) has the molecular formula C39H41B2N3O4 and a molecular weight of 637.40 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
PubChem CID131746321
Molecular FormulaC39H41B2N3O4
Molecular Weight637.40 g/mol
Exact Mass637.33
IUPAC Name2-(4-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)OC1(C)C
InChIInChI=1S/C39H41B2N3O4/c1-36(2)37(3,4)46-40(45-36)31-22-18-29(19-23-31)34-42-33(28-16-14-27(15-17-28)26-12-10-9-11-13-26)43-35(44-34)30-20-24-32(25-21-30)41-47-38(5,6)39(7,8)48-41/h9-25H,1-8H3
InChIKeyZOLVYJFCVYWBST-UHFFFAOYSA-N
XLogP7.14
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.40
LogP ≤ 57.14
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-(4-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-(4-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine (CID 131746321) is 2-(4-phenylphenyl)-4,6-bis[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-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-(4-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3nc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)OC1(C)C.
What is the InChIKey of 2-(4-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
The InChIKey is ZOLVYJFCVYWBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41B2N3O4/c1-36(2)37(3,4)46-40(45-36)31-22-18-29(19-23-31)34-42-33(28-16-14-27(15-17-28)26-12-10-9-11-13-26)43-35(44-34)30-20-24-32(25-21-30)41-47-38(5,6)39(7,8)48-41/h9-25H,1-8H3.
What are the key properties of 2-(4-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine?
2-(4-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 637.40 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 131746321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).