4-nitro-N-tritylaniline

C25H20N2O2 — CID 30004

IUPAC4-nitro-N-tritylaniline
SMILESO=[N+]([O-])c1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H20N2O2/c28-27(29)24-18-16-23(17-19-24)26-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19,26H
InChIKeyPXOZRBGGHQEYRJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP6.00
Rot. Bonds6

About 4-nitro-N-tritylaniline

4-nitro-N-tritylaniline (PubChem CID 30004) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-nitro-N-tritylaniline.

Molecular Properties

Compound Name4-nitro-N-tritylaniline
PubChem CID30004
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name4-nitro-N-tritylaniline
SMILESO=[N+]([O-])c1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H20N2O2/c28-27(29)24-18-16-23(17-19-24)26-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19,26H
InChIKeyPXOZRBGGHQEYRJ-UHFFFAOYSA-N
XLogP6.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193
5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine
CID 12707557
calcium nitrobenzene
CID 67916702
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
azanium nitrobenzene
CID 22989049
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426
1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene
CID 160674635
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
N-bromo-4-nitroaniline
CID 54285277
magnesium;hydride;nitrobenzene
CID 173371093

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-tritylaniline?
The IUPAC name of 4-nitro-N-tritylaniline (CID 30004) is 4-nitro-N-tritylaniline.
What is the SMILES notation for 4-nitro-N-tritylaniline?
The canonical SMILES for 4-nitro-N-tritylaniline is O=[N+]([O-])c1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-nitro-N-tritylaniline?
The InChIKey is PXOZRBGGHQEYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c28-27(29)24-18-16-23(17-19-24)26-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19,26H.
What are the key properties of 4-nitro-N-tritylaniline?
4-nitro-N-tritylaniline has a molecular weight of 380.45 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-tritylaniline is sourced from PubChem (CID 30004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).