(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one

C93H63B3F6O6 — CID 177470867

IUPAC(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C(\OB(F)F)c1cc(/C(=C\C(=O)c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)OB(F)F)cc(/C(=C\C(=O)c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)OB(F)F)c1)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C93H63B3F6O6/c97-94(98)106-85(61-82(103)64-46-52-76(53-47-64)91(73-40-22-7-23-41-73)88(67-28-10-1-11-29-67)68-30-12-2-13-31-68)79-58-80(86(107-95(99)100)62-83(104)65-48-54-77(55-49-65)92(74-42-24-8-25-43-74)89(69-32-14-3-15-33-69)70-34-16-4-17-35-70)60-81(59-79)87(108-96(101)102)63-84(105)66-50-56-78(57-51-66)93(75-44-26-9-27-45-75)90(71-36-18-5-19-37-71)72-38-20-6-21-39-72/h1-63H/b85-61-,86-62+,87-63+
InChIKeyLNIYALYSMLRMPG-JMLNDLOZSA-N
MW1422.95 g/mol
LogP23.20
Rot. Bonds27

About (E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one

(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one (PubChem CID 177470867) has the molecular formula C93H63B3F6O6 and a molecular weight of 1422.95 g/mol. Its IUPAC name is (E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one
PubChem CID177470867
Molecular FormulaC93H63B3F6O6
Molecular Weight1422.95 g/mol
Exact Mass1422.48
IUPAC Name(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C(\OB(F)F)c1cc(/C(=C\C(=O)c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)OB(F)F)cc(/C(=C\C(=O)c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)OB(F)F)c1)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C93H63B3F6O6/c97-94(98)106-85(61-82(103)64-46-52-76(53-47-64)91(73-40-22-7-23-41-73)88(67-28-10-1-11-29-67)68-30-12-2-13-31-68)79-58-80(86(107-95(99)100)62-83(104)65-48-54-77(55-49-65)92(74-42-24-8-25-43-74)89(69-32-14-3-15-33-69)70-34-16-4-17-35-70)60-81(59-79)87(108-96(101)102)63-84(105)66-50-56-78(57-51-66)93(75-44-26-9-27-45-75)90(71-36-18-5-19-37-71)72-38-20-6-21-39-72/h1-63H/b85-61-,86-62+,87-63+
InChIKeyLNIYALYSMLRMPG-JMLNDLOZSA-N
XLogP23.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001422.95
LogP ≤ 523.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 122212702
(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
CID 6293191
4-difluoroboranyloxy-4-phenylbut-3-en-2-one
CID 4055882
difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate
CID 171855005
(2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one
CID 177498865
4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid
CID 132555377
(Z)-3-phenoxy-1,3-diphenylprop-2-en-1-one
CID 13085906
methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate
CID 177441365
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
(E)-1,3-diphenyl-3-[tris(trifluoromethyl)germyloxy]prop-2-en-1-one
CID 102041821
CID 67882804
CID 67882804
4-(4-bromophenyl)-4-difluoroboranyloxybut-3-en-2-one
CID 3092062

Frequently Asked Questions

What is the IUPAC name of (E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one (CID 177470867) is (E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one is O=C(/C=C(\OB(F)F)c1cc(/C(=C\C(=O)c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)OB(F)F)cc(/C(=C\C(=O)c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)OB(F)F)c1)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one?
The InChIKey is LNIYALYSMLRMPG-JMLNDLOZSA-N. The full InChI is InChI=1S/C93H63B3F6O6/c97-94(98)106-85(61-82(103)64-46-52-76(53-47-64)91(73-40-22-7-23-41-73)88(67-28-10-1-11-29-67)68-30-12-2-13-31-68)79-58-80(86(107-95(99)100)62-83(104)65-48-54-77(55-49-65)92(74-42-24-8-25-43-74)89(69-32-14-3-15-33-69)70-34-16-4-17-35-70)60-81(59-79)87(108-96(101)102)63-84(105)66-50-56-78(57-51-66)93(75-44-26-9-27-45-75)90(71-36-18-5-19-37-71)72-38-20-6-21-39-72/h1-63H/b85-61-,86-62+,87-63+.
What are the key properties of (E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one?
(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one has a molecular weight of 1422.95 g/mol, XLogP of 23.20, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 177470867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).