2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene

C35H25BF2O2 — CID 177492525

IUPAC2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
SMILESF[B-]1(F)OC(c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)=CC(c2ccccc2)=[O+]1
InChIInChI=1S/C35H25BF2O2/c37-36(38)39-32(26-13-5-1-6-14-26)25-33(40-36)27-21-23-31(24-22-27)35(30-19-11-4-12-20-30)34(28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-25H
InChIKeyALTPHJVEZRMQMI-UHFFFAOYSA-N
MW526.39 g/mol
LogP8.86
Rot. Bonds6

About 2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene

2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene (PubChem CID 177492525) has the molecular formula C35H25BF2O2 and a molecular weight of 526.39 g/mol. Its IUPAC name is 2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene.

Molecular Properties

Compound Name2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
PubChem CID177492525
Molecular FormulaC35H25BF2O2
Molecular Weight526.39 g/mol
Exact Mass526.19
IUPAC Name2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
SMILESF[B-]1(F)OC(c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)=CC(c2ccccc2)=[O+]1
InChIInChI=1S/C35H25BF2O2/c37-36(38)39-32(26-13-5-1-6-14-26)25-33(40-36)27-21-23-31(24-22-27)35(30-19-11-4-12-20-30)34(28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-25H
InChIKeyALTPHJVEZRMQMI-UHFFFAOYSA-N
XLogP8.86
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.39
LogP ≤ 58.86
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-4-phenyl-6-(6-tricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
CID 132506657
2,4-diphenyl-6-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 138548269
phosphane;1,2,2-triphenylethenylbenzene
CID 157288563
CID 67882804
CID 67882804
1-fluoro-4-[2-(4-fluorophenyl)-1,2-diphenylethenyl]benzene
CID 71376552
dilithium;hydride;1,2,2-triphenylethenylbenzene
CID 173364079
4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenol
CID 141454768
4-[4-[(Z)-1,2-diphenyl-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]pyridine
CID 172894351
1,3,5-tris[4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]benzene
CID 170669630
5-[4-[2,2-diphenyl-1-[4-(2H-tetrazol-5-yl)phenyl]ethenyl]phenyl]-2H-tetrazole
CID 146430659
(E)-2,3-bis[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]but-2-enedinitrile
CID 102194233
1-[2,2-difluoro-1-(4-methylphenyl)ethenyl]-4-phenylbenzene
CID 72708016

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
The IUPAC name of 2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene (CID 177492525) is 2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene.
What is the SMILES notation for 2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
The canonical SMILES for 2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene is F[B-]1(F)OC(c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)=CC(c2ccccc2)=[O+]1.
What is the InChIKey of 2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
The InChIKey is ALTPHJVEZRMQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25BF2O2/c37-36(38)39-32(26-13-5-1-6-14-26)25-33(40-36)27-21-23-31(24-22-27)35(30-19-11-4-12-20-30)34(28-15-7-2-8-16-28)29-17-9-3-10-18-29/h1-25H.
What are the key properties of 2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene?
2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene has a molecular weight of 526.39 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-phenyl-6-[4-(1,2,2-triphenylethenyl)phenyl]-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene is sourced from PubChem (CID 177492525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).