difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane

C37H35B2F3N4O2 — CID 177385762

IUPACdifluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane
SMILESCC1=CC(/C=C/c2ccncc2)=N/C1=C(/c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)c1c(C)cc(/C=C\c2ccncc2)n1B(F)F
InChIInChI=1S/C37H35B2F3N4O2/c1-24-21-29(10-7-26-13-17-43-18-14-26)45-34(24)33(28-9-12-31(32(40)23-28)38-47-36(3,4)37(5,6)48-38)35-25(2)22-30(46(35)39(41)42)11-8-27-15-19-44-20-16-27/h7-23H,1-6H3/b10-7+,11-8-,34-33-
InChIKeyJMSASEDIKQEGMH-UBJUVPQTSA-N
MW646.33 g/mol
LogP7.84
Rot. Bonds8

About difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane

difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane (PubChem CID 177385762) has the molecular formula C37H35B2F3N4O2 and a molecular weight of 646.33 g/mol. Its IUPAC name is difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane.

Molecular Properties

Compound Namedifluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane
PubChem CID177385762
Molecular FormulaC37H35B2F3N4O2
Molecular Weight646.33 g/mol
Exact Mass646.29
IUPAC Namedifluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane
SMILESCC1=CC(/C=C/c2ccncc2)=N/C1=C(/c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)c1c(C)cc(/C=C\c2ccncc2)n1B(F)F
InChIInChI=1S/C37H35B2F3N4O2/c1-24-21-29(10-7-26-13-17-43-18-14-26)45-34(24)33(28-9-12-31(32(40)23-28)38-47-36(3,4)37(5,6)48-38)35-25(2)22-30(46(35)39(41)42)11-8-27-15-19-44-20-16-27/h7-23H,1-6H3/b10-7+,11-8-,34-33-
InChIKeyJMSASEDIKQEGMH-UBJUVPQTSA-N
XLogP7.84
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.33
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane with MolForge

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Related Compounds

2-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45786526
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 53482118
2-(4-Fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755190
2-(4-Fluorophenyl)pyridine-4-boronic acid pinacol ester
CID 45786006
2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 57668831
2-[4-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 102530992
2-(2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 131329618
2-Pyridin-2-yl-5-[2-[4-(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
CID 134956623
2-Pyridin-2-yl-5-[4-[4-(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
CID 138982390
2-Pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
CID 138982776
Eistl01
CID 139115975
[4-Methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide
CID 139167352

Frequently Asked Questions

What is the IUPAC name of difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane?
The IUPAC name of difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane (CID 177385762) is difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane.
What is the SMILES notation for difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane?
The canonical SMILES for difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane is CC1=CC(/C=C/c2ccncc2)=N/C1=C(/c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)c1c(C)cc(/C=C\c2ccncc2)n1B(F)F.
What is the InChIKey of difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane?
The InChIKey is JMSASEDIKQEGMH-UBJUVPQTSA-N. The full InChI is InChI=1S/C37H35B2F3N4O2/c1-24-21-29(10-7-26-13-17-43-18-14-26)45-34(24)33(28-9-12-31(32(40)23-28)38-47-36(3,4)37(5,6)48-38)35-25(2)22-30(46(35)39(41)42)11-8-27-15-19-44-20-16-27/h7-23H,1-6H3/b10-7+,11-8-,34-33-.
What are the key properties of difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane?
difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane has a molecular weight of 646.33 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[2-[(Z)-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-methyl-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-ylidene]methyl]-3-methyl-5-[(Z)-2-pyridin-4-ylethenyl]pyrrol-1-yl]borane is sourced from PubChem (CID 177385762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).