N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline

C29H21BrN4O2 — CID 3701081

IUPACN-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H21BrN4O2/c30-24-11-15-26(16-12-24)33-28(21-7-3-1-4-8-21)19-23(29(33)22-9-5-2-6-10-22)20-31-32-25-13-17-27(18-14-25)34(35)36/h1-20,32H
InChIKeyDIFKGOARGPRXGF-UHFFFAOYSA-N
MW537.42 g/mol
LogP7.93
Rot. Bonds7

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

N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline (PubChem CID 3701081) has the molecular formula C29H21BrN4O2 and a molecular weight of 537.42 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline
PubChem CID3701081
Molecular FormulaC29H21BrN4O2
Molecular Weight537.42 g/mol
Exact Mass536.08
IUPAC NameN-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H21BrN4O2/c30-24-11-15-26(16-12-24)33-28(21-7-3-1-4-8-21)19-23(29(33)22-9-5-2-6-10-22)20-31-32-25-13-17-27(18-14-25)34(35)36/h1-20,32H
InChIKeyDIFKGOARGPRXGF-UHFFFAOYSA-N
XLogP7.93
TPSA72.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
CID 124543894
2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
CID 98114987
N-(4-nitrophenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
CID 94845742
N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
CID 96877901
N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 98114973
(4R)-4-hydroxy-N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-phenylbutanamide
CID 98112576
N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211165
1-[4-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 94845758
N-(2-ethoxyphenyl)-1-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methanimine
CID 94845739
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine
CID 139221830
N-[(E)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 126002183

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline (CID 3701081) is N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline is O=[N+]([O-])c1ccc(NN=Cc2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
The InChIKey is DIFKGOARGPRXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN4O2/c30-24-11-15-26(16-12-24)33-28(21-7-3-1-4-8-21)19-23(29(33)22-9-5-2-6-10-22)20-31-32-25-13-17-27(18-14-25)34(35)36/h1-20,32H.
What are the key properties of N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline?
N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline has a molecular weight of 537.42 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 3701081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).