1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole

C56H36B2F18 — CID 139046222

IUPAC1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole
SMILESFC(F)(F)c1cc(C(F)(F)F)c(B2C(c3ccccc3)=C3CCCC3=C2c2ccccc2)c(C(F)(F)F)c1.FC(F)(F)c1cc(C(F)(F)F)c(B2C(c3ccccc3)=C3CCCC3=C2c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/2C28H18BF9/c2*30-26(31,32)18-14-21(27(33,34)35)25(22(15-18)28(36,37)38)29-23(16-8-3-1-4-9-16)19-12-7-13-20(19)24(29)17-10-5-2-6-11-17/h2*1-6,8-11,14-15H,7,12-13H2
InChIKeyRZDLDLIAGRRDNH-UHFFFAOYSA-N
MW1072.49 g/mol
LogP17.26
Rot. Bonds6

About 1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole

1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole (PubChem CID 139046222) has the molecular formula C56H36B2F18 and a molecular weight of 1072.49 g/mol. Its IUPAC name is 1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole.

Molecular Properties

Compound Name1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole
PubChem CID139046222
Molecular FormulaC56H36B2F18
Molecular Weight1072.49 g/mol
Exact Mass1072.27
IUPAC Name1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole
SMILESFC(F)(F)c1cc(C(F)(F)F)c(B2C(c3ccccc3)=C3CCCC3=C2c2ccccc2)c(C(F)(F)F)c1.FC(F)(F)c1cc(C(F)(F)F)c(B2C(c3ccccc3)=C3CCCC3=C2c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/2C28H18BF9/c2*30-26(31,32)18-14-21(27(33,34)35)25(22(15-18)28(36,37)38)29-23(16-8-3-1-4-9-16)19-12-7-13-20(19)24(29)17-10-5-2-6-11-17/h2*1-6,8-11,14-15H,7,12-13H2
InChIKeyRZDLDLIAGRRDNH-UHFFFAOYSA-N
XLogP17.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.49
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Bis(1,5-cyclooctadiene)rhodium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
CID 71310659
Triphenylmethylium Tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
CID 11147536
Bis(1,5-cyclooctadiene)iridium tetrakis[3,5-bis(trifluoromethyl)
CID 71310531
Ferrocenium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
CID 12127379
2,3,4,5-Tetraphenyl-1-[2,4,6-tris(trifluoromethyl)phenyl]borole
CID 132600826
[(E)-[(2E)-2-benzylidenecyclopentylidene]-phenylmethyl]-[2,4,6-tris(trifluoromethyl)phenyl]borinic acid
CID 139046224
[3,5-Bis(trifluoromethyl)phenyl]bis[2-(trifluoromethyl)phenyl]borane
CID 139062233
5-[2,4,6-Tris(trifluoromethyl)phenyl]benzo[b][1]benzoborole
CID 139113275
Nickel(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 14227649
Bis(cyclooctadiene)iridium(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
CID 16006939
Silver;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;toluene
CID 18318752
Silver;sodium;bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 18622806

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole?
The IUPAC name of 1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole (CID 139046222) is 1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole.
What is the SMILES notation for 1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole?
The canonical SMILES for 1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole is FC(F)(F)c1cc(C(F)(F)F)c(B2C(c3ccccc3)=C3CCCC3=C2c2ccccc2)c(C(F)(F)F)c1.FC(F)(F)c1cc(C(F)(F)F)c(B2C(c3ccccc3)=C3CCCC3=C2c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole?
The InChIKey is RZDLDLIAGRRDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H18BF9/c2*30-26(31,32)18-14-21(27(33,34)35)25(22(15-18)28(36,37)38)29-23(16-8-3-1-4-9-16)19-12-7-13-20(19)24(29)17-10-5-2-6-11-17/h2*1-6,8-11,14-15H,7,12-13H2.
What are the key properties of 1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole?
1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole has a molecular weight of 1072.49 g/mol, XLogP of 17.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-2-[2,4,6-tris(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]borole is sourced from PubChem (CID 139046222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).