N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline

C29H22ClN3 — CID 96877901

IUPACN-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
SMILESClc1ccc(-n2c(-c3ccccc3)cc(/C=N/Nc3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H22ClN3/c30-25-16-18-27(19-17-25)33-28(22-10-4-1-5-11-22)20-24(29(33)23-12-6-2-7-13-23)21-31-32-26-14-8-3-9-15-26/h1-21,32H/b31-21+
InChIKeyMWKXJYUWUBGBNQ-NJZRLIGZSA-N
MW447.97 g/mol
LogP7.91
Rot. Bonds6

About N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline

N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline (PubChem CID 96877901) has the molecular formula C29H22ClN3 and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline.

Molecular Properties

Compound NameN-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
PubChem CID96877901
Molecular FormulaC29H22ClN3
Molecular Weight447.97 g/mol
Exact Mass447.15
IUPAC NameN-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
SMILESClc1ccc(-n2c(-c3ccccc3)cc(/C=N/Nc3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H22ClN3/c30-25-16-18-27(19-17-25)33-28(22-10-4-1-5-11-22)20-24(29(33)23-12-6-2-7-13-23)21-31-32-26-14-8-3-9-15-26/h1-21,32H/b31-21+
InChIKeyMWKXJYUWUBGBNQ-NJZRLIGZSA-N
XLogP7.91
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide
CID 96843404
N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-nitroaniline
CID 3701081
N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide
CID 94845723
N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 124534113
1-[4-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 94845697
2,4-dinitro-N-[(E)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline
CID 98114987
3-chloro-N-[(1,2-diphenylindol-3-yl)methylideneamino]aniline
CID 4190945
(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 96882231
(Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 94844520
1-(3-chlorophenyl)-2,5-diphenylpyrrole-3-carbaldehyde
CID 4767660
(5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
CID 6282501
5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90666828

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline?
The IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline (CID 96877901) is N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline.
What is the SMILES notation for N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline?
The canonical SMILES for N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline is Clc1ccc(-n2c(-c3ccccc3)cc(/C=N/Nc3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline?
The InChIKey is MWKXJYUWUBGBNQ-NJZRLIGZSA-N. The full InChI is InChI=1S/C29H22ClN3/c30-25-16-18-27(19-17-25)33-28(22-10-4-1-5-11-22)20-24(29(33)23-12-6-2-7-13-23)21-31-32-26-14-8-3-9-15-26/h1-21,32H/b31-21+.
What are the key properties of N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline?
N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline has a molecular weight of 447.97 g/mol, XLogP of 7.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]aniline is sourced from PubChem (CID 96877901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).