1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole

C46H47BF6N2 — CID 71469328

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole
SMILESCC(C)c1cccc(C(C)C)c1N1B(c2ccccc2)N(c2c(C(C)C)cccc2C(C)C)C(c2ccc(C(F)(F)F)cc2)=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C46H47BF6N2/c1-28(2)37-16-12-17-38(29(3)4)43(37)54-41(32-20-24-34(25-21-32)45(48,49)50)42(33-22-26-35(27-23-33)46(51,52)53)55(47(54)36-14-10-9-11-15-36)44-39(30(5)6)18-13-19-40(44)31(7)8/h9-31H,1-8H3
InChIKeyPDYJPSUHFPQBSX-UHFFFAOYSA-N
MW752.70 g/mol
LogP13.47
Rot. Bonds9

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole

1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole (PubChem CID 71469328) has the molecular formula C46H47BF6N2 and a molecular weight of 752.70 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole
PubChem CID71469328
Molecular FormulaC46H47BF6N2
Molecular Weight752.70 g/mol
Exact Mass752.37
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole
SMILESCC(C)c1cccc(C(C)C)c1N1B(c2ccccc2)N(c2c(C(C)C)cccc2C(C)C)C(c2ccc(C(F)(F)F)cc2)=C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C46H47BF6N2/c1-28(2)37-16-12-17-38(29(3)4)43(37)54-41(32-20-24-34(25-21-32)45(48,49)50)42(33-22-26-35(27-23-33)46(51,52)53)55(47(54)36-14-10-9-11-15-36)44-39(30(5)6)18-13-19-40(44)31(7)8/h9-31H,1-8H3
InChIKeyPDYJPSUHFPQBSX-UHFFFAOYSA-N
XLogP13.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.70
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole (CID 71469328) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole is CC(C)c1cccc(C(C)C)c1N1B(c2ccccc2)N(c2c(C(C)C)cccc2C(C)C)C(c2ccc(C(F)(F)F)cc2)=C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole?
The InChIKey is PDYJPSUHFPQBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47BF6N2/c1-28(2)37-16-12-17-38(29(3)4)43(37)54-41(32-20-24-34(25-21-32)45(48,49)50)42(33-22-26-35(27-23-33)46(51,52)53)55(47(54)36-14-10-9-11-15-36)44-39(30(5)6)18-13-19-40(44)31(7)8/h9-31H,1-8H3.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole has a molecular weight of 752.70 g/mol, XLogP of 13.47, 9 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-phenyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole is sourced from PubChem (CID 71469328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).