[2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide

C35H33BFN2O4- — CID 163673409

About [2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide

[2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide (PubChem CID 163673409) has the molecular formula C35H33BFN2O4- and a molecular weight of 575.47 g/mol. Its IUPAC name is [2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide.

Molecular Properties

• Compound Name: [2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide
• PubChem CID: 163673409
• Molecular Formula: C35H33BFN2O4-
• Molecular Weight: 575.47 g/mol
• Exact Mass: 575.25
• IUPAC Name: [2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide
• SMILES: COC(=O)c1ccc(-c2cc(/C(=C3/N=C(C)C=C3C)c3c(C)cc(C)n3[BH2-]F)cc(-c3ccc(C(=O)OC)cc3)c2)cc1
• InChI: InChI=1S/C35H33BFN2O4/c1-20-15-22(3)38-32(20)31(33-21(2)16-23(4)39(33)36-37)30-18-28(24-7-11-26(12-8-24)34(40)42-5)17-29(19-30)25-9-13-27(14-10-25)35(41)43-6/h7-19H,36H2,1-6H3/q-1/b32-31-
• InChIKey: JENQBWLVGNOCFH-MVJHLKBCSA-N
• XLogP: 7.01
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide?

The IUPAC name of [2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide (CID 163673409) is [2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide.

What is the SMILES notation for [2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide?

The canonical SMILES for [2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide is COC(=O)c1ccc(-c2cc(/C(=C3/N=C(C)C=C3C)c3c(C)cc(C)n3[BH2-]F)cc(-c3ccc(C(=O)OC)cc3)c2)cc1.

What is the InChIKey of [2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide?

The InChIKey is JENQBWLVGNOCFH-MVJHLKBCSA-N. The full InChI is InChI=1S/C35H33BFN2O4/c1-20-15-22(3)38-32(20)31(33-21(2)16-23(4)39(33)36-37)30-18-28(24-7-11-26(12-8-24)34(40)42-5)17-29(19-30)25-9-13-27(14-10-25)35(41)43-6/h7-19H,36H2,1-6H3/q-1/b32-31-.

What are the key properties of [2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide?

[2-[(Z)-[3,5-bis(4-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide has a molecular weight of 575.47 g/mol, XLogP of 7.01, 7 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-methoxycarbonylphenyl)phenyl]-(3,5-dimethylpyrrol-2-ylidene)methyl]-3,5-dimethylpyrrol-1-yl]-fluoroboranuide is sourced from PubChem (CID 163673409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).