N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide

C37H27Br2N3O2 — CID 126192852

About N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide

N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide (PubChem CID 126192852) has the molecular formula C37H27Br2N3O2 and a molecular weight of 705.45 g/mol. Its IUPAC name is N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
• PubChem CID: 126192852
• Molecular Formula: C37H27Br2N3O2
• Molecular Weight: 705.45 g/mol
• Exact Mass: 703.05
• IUPAC Name: N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
• SMILES: O=C(N/N=C\c1ccc(OCc2ccc(Br)cc2Br)cc1)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1
• InChI: InChI=1S/C37H27Br2N3O2/c38-31-16-13-30(34(39)23-31)25-44-33-19-11-26(12-20-33)24-40-41-37(43)29-14-17-32(18-15-29)42-35(27-7-3-1-4-8-27)21-22-36(42)28-9-5-2-6-10-28/h1-24H,25H2,(H,41,43)/b40-24-
• InChIKey: FKTIXYLXZZQVRZ-FZSDHLTPSA-N
• XLogP: 9.68
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.45
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide?

The IUPAC name of N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide (CID 126192852) is N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide.

What is the SMILES notation for N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide?

The canonical SMILES for N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide is O=C(N/N=C\c1ccc(OCc2ccc(Br)cc2Br)cc1)c1ccc(-n2c(-c3ccccc3)ccc2-c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide?

The InChIKey is FKTIXYLXZZQVRZ-FZSDHLTPSA-N. The full InChI is InChI=1S/C37H27Br2N3O2/c38-31-16-13-30(34(39)23-31)25-44-33-19-11-26(12-20-33)24-40-41-37(43)29-14-17-32(18-15-29)42-35(27-7-3-1-4-8-27)21-22-36(42)28-9-5-2-6-10-28/h1-24H,25H2,(H,41,43)/b40-24-.

What are the key properties of N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide?

N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide has a molecular weight of 705.45 g/mol, XLogP of 9.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide is sourced from PubChem (CID 126192852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).