[4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane

C51H53B3F2O2 — CID 139142071

IUPAC[4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(C3=CC(c4ccc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)cc4)=[O+][B-](F)(F)O3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C51H53B3F2O2/c1-30-21-34(5)48(35(6)22-30)52(49-36(7)23-31(2)24-37(49)8)44-17-13-42(14-18-44)46-29-47(58-54(55,56)57-46)43-15-19-45(20-16-43)53(50-38(9)25-32(3)26-39(50)10)51-40(11)27-33(4)28-41(51)12/h13-29H,1-12H3
InChIKeyIEOPIYWQDCITIV-UHFFFAOYSA-N
MW768.41 g/mol
LogP8.58
Rot. Bonds8

About [4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane

[4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 139142071) has the molecular formula C51H53B3F2O2 and a molecular weight of 768.41 g/mol. Its IUPAC name is [4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID139142071
Molecular FormulaC51H53B3F2O2
Molecular Weight768.41 g/mol
Exact Mass768.43
IUPAC Name[4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(C3=CC(c4ccc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)cc4)=[O+][B-](F)(F)O3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C51H53B3F2O2/c1-30-21-34(5)48(35(6)22-30)52(49-36(7)23-31(2)24-37(49)8)44-17-13-42(14-18-44)46-29-47(58-54(55,56)57-46)43-15-19-45(20-16-43)53(50-38(9)25-32(3)26-39(50)10)51-40(11)27-33(4)28-41(51)12/h13-29H,1-12H3
InChIKeyIEOPIYWQDCITIV-UHFFFAOYSA-N
XLogP8.58
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.41
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 102289183
tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate)
CID 139118576
[2,2-Bis(2,3,4,5,6-pentafluorophenyl)-9-phenyl-6,6-bis[2,4,6-tri(propan-2-yl)phenyl]-1-oxa-6-phosphonia-2-boranuidacyclonona-7,8-dien-7-yl]-phenylmethanone
CID 168342287
4,6-Diphenyl-2,2,5-tris(3,4,5-trifluorophenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
CID 168351739
Fe(dbm)3
CID 10941602
(Z)-3-anthracen-2-yl-3-difluoroboranyloxy-1-phenylprop-2-en-1-one
CID 89752470
4-Anthracen-2-yl-2,2-difluoro-6-phenyl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
CID 123266411
4-Anthracen-2-yl-2,2-difluoro-6-naphthalen-2-yl-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
CID 123595115
(Z)-3-bis(3,5-difluorophenyl)boranyloxy-1,3-diphenylprop-2-en-1-one
CID 140927382
(Z)-3-bis(4-ethenylphenyl)boranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 140927385
(Z)-3-diphenylboranyloxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 140927386
(Z)-3-diphenylboranyloxy-3-(2,3,4,5,6-pentafluorophenyl)-1-phenylprop-2-en-1-one
CID 140927399

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 139142071) is [4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc(C3=CC(c4ccc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)cc4)=[O+][B-](F)(F)O3)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is IEOPIYWQDCITIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53B3F2O2/c1-30-21-34(5)48(35(6)22-30)52(49-36(7)23-31(2)24-37(49)8)44-17-13-42(14-18-44)46-29-47(58-54(55,56)57-46)43-15-19-45(20-16-43)53(50-38(9)25-32(3)26-39(50)10)51-40(11)27-33(4)28-41(51)12/h13-29H,1-12H3.
What are the key properties of [4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 768.41 g/mol, XLogP of 8.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 139142071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).