[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane

C33H36BF2N3O5 — CID 139252912

IUPAC[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane
SMILESCC1=CC(C)=N/C1=C(/c1ccc2c(c1)OCCOCCOCCOCCO2)c1c(C)cc(/C=C/c2ccncc2)n1B(F)F
InChIInChI=1S/C33H36BF2N3O5/c1-23-20-25(3)38-32(23)31(33-24(2)21-28(39(33)34(35)36)6-4-26-8-10-37-11-9-26)27-5-7-29-30(22-27)44-19-17-42-15-13-40-12-14-41-16-18-43-29/h4-11,20-22H,12-19H2,1-3H3/b6-4+,32-31-
InChIKeyBHNZLDTTWOBSGF-YVEJVYGBSA-N
MW603.48 g/mol
LogP6.14
Rot. Bonds5

About [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane

[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane (PubChem CID 139252912) has the molecular formula C33H36BF2N3O5 and a molecular weight of 603.48 g/mol. Its IUPAC name is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane
PubChem CID139252912
Molecular FormulaC33H36BF2N3O5
Molecular Weight603.48 g/mol
Exact Mass603.27
IUPAC Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane
SMILESCC1=CC(C)=N/C1=C(/c1ccc2c(c1)OCCOCCOCCOCCO2)c1c(C)cc(/C=C/c2ccncc2)n1B(F)F
InChIInChI=1S/C33H36BF2N3O5/c1-23-20-25(3)38-32(23)31(33-24(2)21-28(39(33)34(35)36)6-4-26-8-10-37-11-9-26)27-5-7-29-30(22-27)44-19-17-42-15-13-40-12-14-41-16-18-43-29/h4-11,20-22H,12-19H2,1-3H3/b6-4+,32-31-
InChIKeyBHNZLDTTWOBSGF-YVEJVYGBSA-N
XLogP6.14
TPSA76.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane (CID 139252912) is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane is CC1=CC(C)=N/C1=C(/c1ccc2c(c1)OCCOCCOCCOCCO2)c1c(C)cc(/C=C/c2ccncc2)n1B(F)F.
What is the InChIKey of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane?
The InChIKey is BHNZLDTTWOBSGF-YVEJVYGBSA-N. The full InChI is InChI=1S/C33H36BF2N3O5/c1-23-20-25(3)38-32(23)31(33-24(2)21-28(39(33)34(35)36)6-4-26-8-10-37-11-9-26)27-5-7-29-30(22-27)44-19-17-42-15-13-40-12-14-41-16-18-43-29/h4-11,20-22H,12-19H2,1-3H3/b6-4+,32-31-.
What are the key properties of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane?
[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane has a molecular weight of 603.48 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)methyl]-3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 139252912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).