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

C33H30BN3O2 — CID 140793138

IUPAC2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2)OC1(C)C
InChIInChI=1S/C33H30BN3O2/c1-32(2)33(3,4)39-34(38-32)28-21-19-24(20-22-28)23-15-17-27(18-16-23)31-36-29(25-11-7-5-8-12-25)35-30(37-31)26-13-9-6-10-14-26/h5-22H,1-4H3
InChIKeyPOHLAVIVINSJJW-UHFFFAOYSA-N
MW511.43 g/mol
LogP6.84
Rot. Bonds5

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

2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 140793138) has the molecular formula C33H30BN3O2 and a molecular weight of 511.43 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
PubChem CID140793138
Molecular FormulaC33H30BN3O2
Molecular Weight511.43 g/mol
Exact Mass511.24
IUPAC Name2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2)OC1(C)C
InChIInChI=1S/C33H30BN3O2/c1-32(2)33(3,4)39-34(38-32)28-21-19-24(20-22-28)23-15-17-27(18-16-23)31-36-29(25-11-7-5-8-12-25)35-30(37-31)26-13-9-6-10-14-26/h5-22H,1-4H3
InChIKeyPOHLAVIVINSJJW-UHFFFAOYSA-N
XLogP6.84
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.43
LogP ≤ 56.84
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-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine (CID 140793138) is 2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc2)OC1(C)C.
What is the InChIKey of 2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?
The InChIKey is POHLAVIVINSJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BN3O2/c1-32(2)33(3,4)39-34(38-32)28-21-19-24(20-22-28)23-15-17-27(18-16-23)31-36-29(25-11-7-5-8-12-25)35-30(37-31)26-13-9-6-10-14-26/h5-22H,1-4H3.
What are the key properties of 2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?
2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 511.43 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 140793138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).