1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium

C28H21B2F4NO4 — CID 58939308

IUPAC1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium
SMILESF[B-]1(F)OC(c2ccccc2)=C/C(=C/C=C(/C=C/C2=CC(c3ccccc3)=[O+][B-](F)(F)O2)[n+]2ccccc2)O1
InChIInChI=1S/C28H21B2F4NO4/c31-29(32)36-25(20-27(38-29)22-10-4-1-5-11-22)16-14-24(35-18-8-3-9-19-35)15-17-26-21-28(39-30(33,34)37-26)23-12-6-2-7-13-23/h1-21H/b16-14+,24-15-,26-17-
InChIKeyMSDOXZJXXKNLMK-BHOXGKIUSA-N
MW533.10 g/mol
LogP6.42
Rot. Bonds6

About 1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium

1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium (PubChem CID 58939308) has the molecular formula C28H21B2F4NO4 and a molecular weight of 533.10 g/mol. Its IUPAC name is 1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium
PubChem CID58939308
Molecular FormulaC28H21B2F4NO4
Molecular Weight533.10 g/mol
Exact Mass533.16
IUPAC Name1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium
SMILESF[B-]1(F)OC(c2ccccc2)=C/C(=C/C=C(/C=C/C2=CC(c3ccccc3)=[O+][B-](F)(F)O2)[n+]2ccccc2)O1
InChIInChI=1S/C28H21B2F4NO4/c31-29(32)36-25(20-27(38-29)22-10-4-1-5-11-22)16-14-24(35-18-8-3-9-19-35)15-17-26-21-28(39-30(33,34)37-26)23-12-6-2-7-13-23/h1-21H/b16-14+,24-15-,26-17-
InChIKeyMSDOXZJXXKNLMK-BHOXGKIUSA-N
XLogP6.42
TPSA42.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.10
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium?
The IUPAC name of 1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium (CID 58939308) is 1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium.
What is the SMILES notation for 1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium?
The canonical SMILES for 1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium is F[B-]1(F)OC(c2ccccc2)=C/C(=C/C=C(/C=C/C2=CC(c3ccccc3)=[O+][B-](F)(F)O2)[n+]2ccccc2)O1.
What is the InChIKey of 1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium?
The InChIKey is MSDOXZJXXKNLMK-BHOXGKIUSA-N. The full InChI is InChI=1S/C28H21B2F4NO4/c31-29(32)36-25(20-27(38-29)22-10-4-1-5-11-22)16-14-24(35-18-8-3-9-19-35)15-17-26-21-28(39-30(33,34)37-26)23-12-6-2-7-13-23/h1-21H/b16-14+,24-15-,26-17-.
What are the key properties of 1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium?
1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium has a molecular weight of 533.10 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium is sourced from PubChem (CID 58939308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).