1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole

C33H40BF3N2 — CID 132558488

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)B1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H40BF3N2/c1-21(2)27-11-9-12-28(22(3)4)31(27)38-19-20-39(32-29(23(5)6)13-10-14-30(32)24(7)8)34(38)26-17-15-25(16-18-26)33(35,36)37/h9-24H,1-8H3
InChIKeyDYFYDQDCVBNJBO-UHFFFAOYSA-N
MW532.50 g/mol
LogP9.39
Rot. Bonds7

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole

1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole (PubChem CID 132558488) has the molecular formula C33H40BF3N2 and a molecular weight of 532.50 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole
PubChem CID132558488
Molecular FormulaC33H40BF3N2
Molecular Weight532.50 g/mol
Exact Mass532.32
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)B1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H40BF3N2/c1-21(2)27-11-9-12-28(22(3)4)31(27)38-19-20-39(32-29(23(5)6)13-10-14-30(32)24(7)8)34(38)26-17-15-25(16-18-26)33(35,36)37/h9-24H,1-8H3
InChIKeyDYFYDQDCVBNJBO-UHFFFAOYSA-N
XLogP9.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole (CID 132558488) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole is CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)B1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole?
The InChIKey is DYFYDQDCVBNJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BF3N2/c1-21(2)27-11-9-12-28(22(3)4)31(27)38-19-20-39(32-29(23(5)6)13-10-14-30(32)24(7)8)34(38)26-17-15-25(16-18-26)33(35,36)37/h9-24H,1-8H3.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole has a molecular weight of 532.50 g/mol, XLogP of 9.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole is sourced from PubChem (CID 132558488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).