4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline

C36H32BF2N5 — CID 139250074

About 4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline

4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline (PubChem CID 139250074) has the molecular formula C36H32BF2N5 and a molecular weight of 583.50 g/mol. Its IUPAC name is 4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline
• PubChem CID: 139250074
• Molecular Formula: C36H32BF2N5
• Molecular Weight: 583.50 g/mol
• Exact Mass: 583.27
• IUPAC Name: 4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(C2=N/C(=N\c3c(-c4ccccc4)cc(-c4ccc(N(C)C)cc4)n3B(F)F)C(c3ccccc3)=C2)cc1
• InChI: InChI=1S/C36H32BF2N5/c1-42(2)29-19-15-27(16-20-29)33-23-31(25-11-7-5-8-12-25)35(40-33)41-36-32(26-13-9-6-10-14-26)24-34(44(36)37(38)39)28-17-21-30(22-18-28)43(3)4/h5-24H,1-4H3/b41-35-
• InChIKey: NOHLEGMGYYRZQA-LCNSVZBRSA-N
• XLogP: 8.34
• TPSA: 36.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.50
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline (CID 139250074) is 4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2=N/C(=N\c3c(-c4ccccc4)cc(-c4ccc(N(C)C)cc4)n3B(F)F)C(c3ccccc3)=C2)cc1.

What is the InChIKey of 4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline?

The InChIKey is NOHLEGMGYYRZQA-LCNSVZBRSA-N. The full InChI is InChI=1S/C36H32BF2N5/c1-42(2)29-19-15-27(16-20-29)33-23-31(25-11-7-5-8-12-25)35(40-33)41-36-32(26-13-9-6-10-14-26)24-34(44(36)37(38)39)28-17-21-30(22-18-28)43(3)4/h5-24H,1-4H3/b41-35-.

What are the key properties of 4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline?

4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline has a molecular weight of 583.50 g/mol, XLogP of 8.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-difluoroboranyl-5-[(Z)-[5-[4-(dimethylamino)phenyl]-3-phenylpyrrol-2-ylidene]amino]-4-phenylpyrrol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 139250074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).