1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine

C29H20BrN3O2 — CID 124543894

IUPAC1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H20BrN3O2/c30-24-11-15-26(16-12-24)32-28(21-7-3-1-4-8-21)19-23(29(32)22-9-5-2-6-10-22)20-31-25-13-17-27(18-14-25)33(34)35/h1-20H/b31-20+
InChIKeyWSUNWWPPDOBAPR-AJBULDERSA-N
MW522.40 g/mol
LogP8.23
Rot. Bonds6

About 1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine

1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine (PubChem CID 124543894) has the molecular formula C29H20BrN3O2 and a molecular weight of 522.40 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
PubChem CID124543894
Molecular FormulaC29H20BrN3O2
Molecular Weight522.40 g/mol
Exact Mass521.07
IUPAC Name1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H20BrN3O2/c30-24-11-15-26(16-12-24)32-28(21-7-3-1-4-8-21)19-23(29(32)22-9-5-2-6-10-22)20-31-25-13-17-27(18-14-25)33(34)35/h1-20H/b31-20+
InChIKeyWSUNWWPPDOBAPR-AJBULDERSA-N
XLogP8.23
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
CID 94845742
1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 94845758
N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3701081
N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
CID 94845739
2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
CID 98114987
N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 98114973
1-[4-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 94845697
N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211165
(4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide
CID 98112576
(5Z)-5-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2180029
3,5-dibromo-N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 3973684
1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3-carbaldehyde
CID 4772525

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine?
The IUPAC name of 1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine (CID 124543894) is 1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine?
The canonical SMILES for 1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine?
The InChIKey is WSUNWWPPDOBAPR-AJBULDERSA-N. The full InChI is InChI=1S/C29H20BrN3O2/c30-24-11-15-26(16-12-24)32-28(21-7-3-1-4-8-21)19-23(29(32)22-9-5-2-6-10-22)20-31-25-13-17-27(18-14-25)33(34)35/h1-20H/b31-20+.
What are the key properties of 1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine?
1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine has a molecular weight of 522.40 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine is sourced from PubChem (CID 124543894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).