[(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane

C20H14B2F4N2O2 — CID 177424854

IUPAC[(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane
SMILESFB(F)O/C(=C\c1cc(/C=C(/OB(F)F)c2ccccc2)ncn1)c1ccccc1
InChIInChI=1S/C20H14B2F4N2O2/c23-21(24)29-19(15-7-3-1-4-8-15)12-17-11-18(28-14-27-17)13-20(30-22(25)26)16-9-5-2-6-10-16/h1-14H/b19-12-,20-13+
InChIKeyBVVQLFWMIJJAGE-ZEDXCMECSA-N
MW411.96 g/mol
LogP5.35
Rot. Bonds8

About [(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane

[(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane (PubChem CID 177424854) has the molecular formula C20H14B2F4N2O2 and a molecular weight of 411.96 g/mol. Its IUPAC name is [(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane.

Molecular Properties

Compound Name[(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane
PubChem CID177424854
Molecular FormulaC20H14B2F4N2O2
Molecular Weight411.96 g/mol
Exact Mass412.12
IUPAC Name[(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane
SMILESFB(F)O/C(=C\c1cc(/C=C(/OB(F)F)c2ccccc2)ncn1)c1ccccc1
InChIInChI=1S/C20H14B2F4N2O2/c23-21(24)29-19(15-7-3-1-4-8-15)12-17-11-18(28-14-27-17)13-20(30-22(25)26)16-9-5-2-6-10-16/h1-14H/b19-12-,20-13+
InChIKeyBVVQLFWMIJJAGE-ZEDXCMECSA-N
XLogP5.35
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]phenol
CID 46850088
4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]phenol
CID 135937128
(Z)-2-(6-phenethylpyrimidin-4-yl)-1-phenyl-ethenol
CID 135480613
8-Chloro-2,2-difluoro-4-phenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 71812551
8-Chloro-2,2-difluoro-4-[4-(trifluoromethyl)phenyl]-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 71812552
4,4,14,14-Tetrafluoro-6,12-diphenyl-5,13-dioxa-1,3-diazonia-4,14-diboranuidatricyclo[8.4.0.03,8]tetradeca-1(10),2,6,8,11-pentaene
CID 71812554
8-Chloro-2,2-difluoro-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
CID 139168209
2,2-difluoro-N,N-dimethyl-4,5-diphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine
CID 139168211
2,2-difluoro-N,N,4,5-tetraphenyl-3-oxa-9-aza-1-azonia-2-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraen-8-amine
CID 139168212
(Z)-[3-(2-amino-6-methylpyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methanolate
CID 142196802
[(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(4-fluorophenyl)methyl]oxidanium
CID 142196814
(Z)-[3-(2-aminopyrimidin-4-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]-(3-fluorophenyl)methanolate
CID 142196831

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane?
The IUPAC name of [(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane (CID 177424854) is [(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane.
What is the SMILES notation for [(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane?
The canonical SMILES for [(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane is FB(F)O/C(=C\c1cc(/C=C(/OB(F)F)c2ccccc2)ncn1)c1ccccc1.
What is the InChIKey of [(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane?
The InChIKey is BVVQLFWMIJJAGE-ZEDXCMECSA-N. The full InChI is InChI=1S/C20H14B2F4N2O2/c23-21(24)29-19(15-7-3-1-4-8-15)12-17-11-18(28-14-27-17)13-20(30-22(25)26)16-9-5-2-6-10-16/h1-14H/b19-12-,20-13+.
What are the key properties of [(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane?
[(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane has a molecular weight of 411.96 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[6-[(Z)-2-difluoroboranyloxy-2-phenylethenyl]pyrimidin-4-yl]-1-phenylethenoxy]-difluoroborane is sourced from PubChem (CID 177424854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).