3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline

C27H21N3O4 — CID 175452582

IUPAC3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline
SMILESCc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)c(C=Cc3ccccc3)c(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C27H21N3O4/c1-18-7-10-21(11-8-18)25-17-24(20-12-14-22(15-13-20)29(31)32)23(26(28)27(25)30(33)34)16-9-19-5-3-2-4-6-19/h2-17H,28H2,1H3
InChIKeyNXMDHTITPBTYMB-UHFFFAOYSA-N
MW451.48 g/mol
LogP6.90
Rot. Bonds6

About 3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline

3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline (PubChem CID 175452582) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline
PubChem CID175452582
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline
SMILESCc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)c(C=Cc3ccccc3)c(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C27H21N3O4/c1-18-7-10-21(11-8-18)25-17-24(20-12-14-22(15-13-20)29(31)32)23(26(28)27(25)30(33)34)16-9-19-5-3-2-4-6-19/h2-17H,28H2,1H3
InChIKeyNXMDHTITPBTYMB-UHFFFAOYSA-N
XLogP6.90
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline?
The IUPAC name of 3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline (CID 175452582) is 3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline.
What is the SMILES notation for 3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline?
The canonical SMILES for 3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline is Cc1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)c(C=Cc3ccccc3)c(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline?
The InChIKey is NXMDHTITPBTYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-18-7-10-21(11-8-18)25-17-24(20-12-14-22(15-13-20)29(31)32)23(26(28)27(25)30(33)34)16-9-19-5-3-2-4-6-19/h2-17H,28H2,1H3.
What are the key properties of 3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline?
3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline has a molecular weight of 451.48 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-nitro-5-(4-nitrophenyl)-6-(2-phenylethenyl)aniline is sourced from PubChem (CID 175452582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).