1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene

C25H19NO2 — CID 4604748

IUPAC1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene
SMILESCc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C25H19NO2/c1-18-12-14-21(15-13-18)24-17-22(19-8-4-2-5-9-19)16-23(25(24)26(27)28)20-10-6-3-7-11-20/h2-17H,1H3
InChIKeyOAWYKQYRSAABEU-UHFFFAOYSA-N
MW365.43 g/mol
LogP6.90
Rot. Bonds4

About 1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene

1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene (PubChem CID 4604748) has the molecular formula C25H19NO2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene
PubChem CID4604748
Molecular FormulaC25H19NO2
Molecular Weight365.43 g/mol
Exact Mass365.14
IUPAC Name1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene
SMILESCc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C25H19NO2/c1-18-12-14-21(15-13-18)24-17-22(19-8-4-2-5-9-19)16-23(25(24)26(27)28)20-10-6-3-7-11-20/h2-17H,1H3
InChIKeyOAWYKQYRSAABEU-UHFFFAOYSA-N
XLogP6.90
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene?
The IUPAC name of 1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene (CID 4604748) is 1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene.
What is the SMILES notation for 1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene?
The canonical SMILES for 1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene is Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene?
The InChIKey is OAWYKQYRSAABEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO2/c1-18-12-14-21(15-13-18)24-17-22(19-8-4-2-5-9-19)16-23(25(24)26(27)28)20-10-6-3-7-11-20/h2-17H,1H3.
What are the key properties of 1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene?
1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene has a molecular weight of 365.43 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-nitro-3,5-diphenylbenzene is sourced from PubChem (CID 4604748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).