5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine

C25H17BF3N — CID 140842904

IUPAC5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine
SMILESFC(F)(F)c1ccc2c(c1)B(c1ccccc1)N(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C25H17BF3N/c27-25(28,29)18-15-16-21-22-13-7-8-14-24(22)30(20-11-5-2-6-12-20)26(23(21)17-18)19-9-3-1-4-10-19/h1-17H
InChIKeyUNZXLPYNMBGNQK-UHFFFAOYSA-N
MW399.22 g/mol
LogP5.63
Rot. Bonds2

About 5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine

5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine (PubChem CID 140842904) has the molecular formula C25H17BF3N and a molecular weight of 399.22 g/mol. Its IUPAC name is 5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine.

Molecular Properties

Compound Name5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine
PubChem CID140842904
Molecular FormulaC25H17BF3N
Molecular Weight399.22 g/mol
Exact Mass399.14
IUPAC Name5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine
SMILESFC(F)(F)c1ccc2c(c1)B(c1ccccc1)N(c1ccccc1)c1ccccc1-2
InChIInChI=1S/C25H17BF3N/c27-25(28,29)18-15-16-21-22-13-7-8-14-24(22)30(20-11-5-2-6-12-20)26(23(21)17-18)19-9-3-1-4-10-19/h1-17H
InChIKeyUNZXLPYNMBGNQK-UHFFFAOYSA-N
XLogP5.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.22
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,6-diphenylnaphtho[2,3-c][1,2]benzazaborinine
CID 140842799
2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene
CID 157443069
5-phenyl-6-(3-phenylphenyl)benzo[c][1,2]benzazaborinine
CID 140842894
5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine
CID 140842838
2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine
CID 148892654
20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 156761677
1,5,6-triphenylbenzo[c][1,2]benzazaborinine;2,5,6-triphenylbenzo[c][1,2]benzazaborinine;3,5,6-triphenylbenzo[c][1,2]benzazaborinine;4,5,6-triphenylbenzo[c][1,2]benzazaborinine;5,6,10-triphenylbenzo[c][1,2]benzazaborinine
CID 158330922
6-(4-dibenzofuran-1-ylphenyl)-5-phenylbenzo[c][1,2]benzazaborinine
CID 140842833
6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine
CID 168848168
11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene
CID 157346589
CID 174087188
CID 174087188
triphenyl-[3-[4-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)-6-(3-tritylphenyl)-2-pyridinyl]phenyl]silane
CID 174087041

Frequently Asked Questions

What is the IUPAC name of 5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine?
The IUPAC name of 5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine (CID 140842904) is 5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine.
What is the SMILES notation for 5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine?
The canonical SMILES for 5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine is FC(F)(F)c1ccc2c(c1)B(c1ccccc1)N(c1ccccc1)c1ccccc1-2.
What is the InChIKey of 5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine?
The InChIKey is UNZXLPYNMBGNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BF3N/c27-25(28,29)18-15-16-21-22-13-7-8-14-24(22)30(20-11-5-2-6-12-20)26(23(21)17-18)19-9-3-1-4-10-19/h1-17H.
What are the key properties of 5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine?
5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine has a molecular weight of 399.22 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine is sourced from PubChem (CID 140842904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).