[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane

C40H29BF2N2O — CID 145222965

About [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane

[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane (PubChem CID 145222965) has the molecular formula C40H29BF2N2O and a molecular weight of 602.49 g/mol. Its IUPAC name is [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane.

Molecular Properties

• Compound Name: [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane
• PubChem CID: 145222965
• Molecular Formula: C40H29BF2N2O
• Molecular Weight: 602.49 g/mol
• Exact Mass: 602.23
• IUPAC Name: [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane
• SMILES: COc1ccc(-c2cc(-c3ccccc3)c(/C(=C3\N=C(c4ccccc4)C=C3c3ccccc3)c3ccccc3)n2B(F)F)cc1
• InChI: InChI=1S/C40H29BF2N2O/c1-46-33-24-22-31(23-25-33)37-27-35(29-16-8-3-9-17-29)40(45(37)41(42)43)38(32-20-12-5-13-21-32)39-34(28-14-6-2-7-15-28)26-36(44-39)30-18-10-4-11-19-30/h2-27H,1H3/b39-38-
• InChIKey: ZXKYUZLPBBRPBA-OKULSNQLSA-N
• XLogP: 9.95
• TPSA: 26.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.49
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane?

The IUPAC name of [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane (CID 145222965) is [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane.

What is the SMILES notation for [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane?

The canonical SMILES for [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane is COc1ccc(-c2cc(-c3ccccc3)c(/C(=C3\N=C(c4ccccc4)C=C3c3ccccc3)c3ccccc3)n2B(F)F)cc1.

What is the InChIKey of [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane?

The InChIKey is ZXKYUZLPBBRPBA-OKULSNQLSA-N. The full InChI is InChI=1S/C40H29BF2N2O/c1-46-33-24-22-31(23-25-33)37-27-35(29-16-8-3-9-17-29)40(45(37)41(42)43)38(32-20-12-5-13-21-32)39-34(28-14-6-2-7-15-28)26-36(44-39)30-18-10-4-11-19-30/h2-27H,1H3/b39-38-.

What are the key properties of [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane?

[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane has a molecular weight of 602.49 g/mol, XLogP of 9.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 145222965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).