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

C35H28BF6N3O2 — CID 178144106

IUPAC2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C(F)(F)F)cc3C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C35H28BF6N3O2/c1-32(2)33(3,4)47-36(46-32)25-17-15-21(16-18-25)28-26(19-24(34(37,38)39)20-27(28)35(40,41)42)31-44-29(22-11-7-5-8-12-22)43-30(45-31)23-13-9-6-10-14-23/h5-20H,1-4H3
InChIKeyMPWBIGTURBHILV-UHFFFAOYSA-N
MW647.43 g/mol
LogP8.88
Rot. Bonds5

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

2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine (PubChem CID 178144106) has the molecular formula C35H28BF6N3O2 and a molecular weight of 647.43 g/mol. Its IUPAC name is 2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine
PubChem CID178144106
Molecular FormulaC35H28BF6N3O2
Molecular Weight647.43 g/mol
Exact Mass647.22
IUPAC Name2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C(F)(F)F)cc3C(F)(F)F)cc2)OC1(C)C
InChIInChI=1S/C35H28BF6N3O2/c1-32(2)33(3,4)47-36(46-32)25-17-15-21(16-18-25)28-26(19-24(34(37,38)39)20-27(28)35(40,41)42)31-44-29(22-11-7-5-8-12-22)43-30(45-31)23-13-9-6-10-14-23/h5-20H,1-4H3
InChIKeyMPWBIGTURBHILV-UHFFFAOYSA-N
XLogP8.88
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.43
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,4-Diphenyl-6-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine
CID 58340545
2,4-Diphenyl-6-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine
CID 68105794
2,4,6-Tris(2,4-dimethylphenyl)-1,3,5-triazine
CID 22475988
2,4-Di(biphenyl-4-yl)-6-(3-(4,4,5,5-tetramethyl1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine
CID 123987767
2-[4-(3-Phenylphenyl)phenyl]-4-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-6-[4-[3-(3-phenylphenyl)-5-(trifluoromethyl)phenyl]phenyl]-1,3,5-triazine
CID 89958075
2-[7-(3,5-Difluorophenyl)-5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 90068493
2-[4-[9,10-Dinaphthalen-2-yl-6-(trifluoromethyl)anthracen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 90362418
2-(3'-Propyl-9,9'-spirobi[fluorene]-2'-yl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
CID 91214801
2,4,6-Tris[2'-(trifluoromethyl)biphenyl-3-yl]-1,3,5-triazine
CID 102289993
2-[4-[(Z)-1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)phenyl]ethenyl]phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 117768590
2-(4-Fluorophenyl)-4-(4-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545355
2-(4-Fluorophenyl)-4-(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545357

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine (CID 178144106) is 2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C(F)(F)F)cc3C(F)(F)F)cc2)OC1(C)C.
What is the InChIKey of 2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine?
The InChIKey is MPWBIGTURBHILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28BF6N3O2/c1-32(2)33(3,4)47-36(46-32)25-17-15-21(16-18-25)28-26(19-24(34(37,38)39)20-27(28)35(40,41)42)31-44-29(22-11-7-5-8-12-22)43-30(45-31)23-13-9-6-10-14-23/h5-20H,1-4H3.
What are the key properties of 2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine?
2,4-diphenyl-6-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine has a molecular weight of 647.43 g/mol, XLogP of 8.88, 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-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 178144106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).