4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline

C32H26N4O2 — CID 134566023

IUPAC4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline
SMILESCc1ccc(-c2cc3c(cc(-c4ccc(C)cc4)n3-c3ccc([N+](=O)[O-])cc3)n2-c2ccc(N)cc2)cc1
InChIInChI=1S/C32H26N4O2/c1-21-3-7-23(8-4-21)29-19-32-31(34(29)26-13-11-25(33)12-14-26)20-30(24-9-5-22(2)6-10-24)35(32)27-15-17-28(18-16-27)36(37)38/h3-20H,33H2,1-2H3
InChIKeySCHCEYAPGFJBKQ-UHFFFAOYSA-N
MW498.59 g/mol
LogP7.86
Rot. Bonds5

About 4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline

4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline (PubChem CID 134566023) has the molecular formula C32H26N4O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline.

Molecular Properties

Compound Name4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline
PubChem CID134566023
Molecular FormulaC32H26N4O2
Molecular Weight498.59 g/mol
Exact Mass498.21
IUPAC Name4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline
SMILESCc1ccc(-c2cc3c(cc(-c4ccc(C)cc4)n3-c3ccc([N+](=O)[O-])cc3)n2-c2ccc(N)cc2)cc1
InChIInChI=1S/C32H26N4O2/c1-21-3-7-23(8-4-21)29-19-32-31(34(29)26-13-11-25(33)12-14-26)20-30(24-9-5-22(2)6-10-24)35(32)27-15-17-28(18-16-27)36(37)38/h3-20H,33H2,1-2H3
InChIKeySCHCEYAPGFJBKQ-UHFFFAOYSA-N
XLogP7.86
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
methanamine;4-nitroaniline
CID 22708932
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CID 90139024
methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride
CID 159571615
3-methyl-9-[4-[4-(3-nitrocarbazol-9-yl)phenyl]phenyl]carbazole
CID 22944348
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
2,5-dimethoxybenzene-1,4-diamine;ethane;4-methylaniline;4-nitroaniline
CID 169183184
1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole
CID 174944724
1-(4-nitrophenyl)-2-phenylquinolin-4-one
CID 44632197
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
4-[(Z)-[3-(4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]methyl]aniline
CID 22301166
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline?
The IUPAC name of 4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline (CID 134566023) is 4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline.
What is the SMILES notation for 4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline?
The canonical SMILES for 4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline is Cc1ccc(-c2cc3c(cc(-c4ccc(C)cc4)n3-c3ccc([N+](=O)[O-])cc3)n2-c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline?
The InChIKey is SCHCEYAPGFJBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O2/c1-21-3-7-23(8-4-21)29-19-32-31(34(29)26-13-11-25(33)12-14-26)20-30(24-9-5-22(2)6-10-24)35(32)27-15-17-28(18-16-27)36(37)38/h3-20H,33H2,1-2H3.
What are the key properties of 4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline?
4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline has a molecular weight of 498.59 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline is sourced from PubChem (CID 134566023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).