[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane

C44H37BF2N2O4 — CID 59307467

IUPAC[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
SMILESCOc1ccc(C2=CC(c3ccc(OC)cc3)=N/C2=C(/c2ccc(C)cc2)c2c(-c3ccc(OC)cc3)cc(-c3ccc(OC)cc3)n2B(F)F)cc1
InChIInChI=1S/C44H37BF2N2O4/c1-28-6-8-33(9-7-28)42(43-38(29-10-18-34(50-2)19-11-29)26-40(48-43)31-14-22-36(52-4)23-15-31)44-39(30-12-20-35(51-3)21-13-30)27-41(49(44)45(46)47)32-16-24-37(53-5)25-17-32/h6-27H,1-5H3/b43-42-
InChIKeyJSBZXCDGNIXOTD-RPYQSRGHSA-N
MW706.60 g/mol
LogP10.28
Rot. Bonds11

About [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane

[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (PubChem CID 59307467) has the molecular formula C44H37BF2N2O4 and a molecular weight of 706.60 g/mol. Its IUPAC name is [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
PubChem CID59307467
Molecular FormulaC44H37BF2N2O4
Molecular Weight706.60 g/mol
Exact Mass706.28
IUPAC Name[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
SMILESCOc1ccc(C2=CC(c3ccc(OC)cc3)=N/C2=C(/c2ccc(C)cc2)c2c(-c3ccc(OC)cc3)cc(-c3ccc(OC)cc3)n2B(F)F)cc1
InChIInChI=1S/C44H37BF2N2O4/c1-28-6-8-33(9-7-28)42(43-38(29-10-18-34(50-2)19-11-29)26-40(48-43)31-14-22-36(52-4)23-15-31)44-39(30-12-20-35(51-3)21-13-30)27-41(49(44)45(46)47)32-16-24-37(53-5)25-17-32/h6-27H,1-5H3/b43-42-
InChIKeyJSBZXCDGNIXOTD-RPYQSRGHSA-N
XLogP10.28
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.60
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (CID 59307467) is [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is COc1ccc(C2=CC(c3ccc(OC)cc3)=N/C2=C(/c2ccc(C)cc2)c2c(-c3ccc(OC)cc3)cc(-c3ccc(OC)cc3)n2B(F)F)cc1.
What is the InChIKey of [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The InChIKey is JSBZXCDGNIXOTD-RPYQSRGHSA-N. The full InChI is InChI=1S/C44H37BF2N2O4/c1-28-6-8-33(9-7-28)42(43-38(29-10-18-34(50-2)19-11-29)26-40(48-43)31-14-22-36(52-4)23-15-31)44-39(30-12-20-35(51-3)21-13-30)27-41(49(44)45(46)47)32-16-24-37(53-5)25-17-32/h6-27H,1-5H3/b43-42-.
What are the key properties of [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane has a molecular weight of 706.60 g/mol, XLogP of 10.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 59307467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).