3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole

C23H16Br2N2O2 — CID 10505917

IUPAC3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole
SMILESO=[N+]([O-])c1ccc(Cn2c(-c3ccccc3)c(Br)c(Br)c2-c2ccccc2)cc1
InChIInChI=1S/C23H16Br2N2O2/c24-20-21(25)23(18-9-5-2-6-10-18)26(22(20)17-7-3-1-4-8-17)15-16-11-13-19(14-12-16)27(28)29/h1-14H,15H2
InChIKeySUDAWDUIXDXNBH-UHFFFAOYSA-N
MW512.20 g/mol
LogP7.30
Rot. Bonds5

About 3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole

3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole (PubChem CID 10505917) has the molecular formula C23H16Br2N2O2 and a molecular weight of 512.20 g/mol. Its IUPAC name is 3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole.

Molecular Properties

Compound Name3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole
PubChem CID10505917
Molecular FormulaC23H16Br2N2O2
Molecular Weight512.20 g/mol
Exact Mass509.96
IUPAC Name3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole
SMILESO=[N+]([O-])c1ccc(Cn2c(-c3ccccc3)c(Br)c(Br)c2-c2ccccc2)cc1
InChIInChI=1S/C23H16Br2N2O2/c24-20-21(25)23(18-9-5-2-6-10-18)26(22(20)17-7-3-1-4-8-17)15-16-11-13-19(14-12-16)27(28)29/h1-14H,15H2
InChIKeySUDAWDUIXDXNBH-UHFFFAOYSA-N
XLogP7.30
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.20
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole 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 3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole?
The IUPAC name of 3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole (CID 10505917) is 3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole.
What is the SMILES notation for 3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole?
The canonical SMILES for 3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole is O=[N+]([O-])c1ccc(Cn2c(-c3ccccc3)c(Br)c(Br)c2-c2ccccc2)cc1.
What is the InChIKey of 3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole?
The InChIKey is SUDAWDUIXDXNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2N2O2/c24-20-21(25)23(18-9-5-2-6-10-18)26(22(20)17-7-3-1-4-8-17)15-16-11-13-19(14-12-16)27(28)29/h1-14H,15H2.
What are the key properties of 3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole?
3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole has a molecular weight of 512.20 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-[(4-nitrophenyl)methyl]-2,5-diphenylpyrrole is sourced from PubChem (CID 10505917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).