1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline

C50H40N8O8 — CID 162034271

IUPAC1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline
SMILESNc1ccc(C(c2ccc(N)cc2)(c2ccc(N)cc2)c2ccc(N)cc2)cc1.O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H16N4O8.C25H24N4/c30-26(31)21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)27(32)33,19-5-13-23(14-6-19)28(34)35)20-7-15-24(16-8-20)29(36)37;26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20/h1-16H;1-16H,26-29H2
InChIKeyYWLAAZZDLNJBEM-UHFFFAOYSA-N
MW880.92 g/mol
LogP10.10
Rot. Bonds12

About 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline

1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline (PubChem CID 162034271) has the molecular formula C50H40N8O8 and a molecular weight of 880.92 g/mol. Its IUPAC name is 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline.

Molecular Properties

Compound Name1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline
PubChem CID162034271
Molecular FormulaC50H40N8O8
Molecular Weight880.92 g/mol
Exact Mass880.30
IUPAC Name1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline
SMILESNc1ccc(C(c2ccc(N)cc2)(c2ccc(N)cc2)c2ccc(N)cc2)cc1.O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H16N4O8.C25H24N4/c30-26(31)21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)27(32)33,19-5-13-23(14-6-19)28(34)35)20-7-15-24(16-8-20)29(36)37;26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20/h1-16H;1-16H,26-29H2
InChIKeyYWLAAZZDLNJBEM-UHFFFAOYSA-N
XLogP10.10
TPSA276.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.92
LogP ≤ 510.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', '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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene
CID 160674635
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
methanamine;4-nitroaniline
CID 22708932
sodium;hydride;4-nitroaniline
CID 174897540
arsoric acid;tris(4-nitroaniline)
CID 175201940
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
4-nitroaniline;perchloric acid
CID 86177986
dihydroxy(oxo)phosphanium;4-nitroaniline
CID 174379615
azane;formic acid;4-nitroaniline
CID 175013455
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
4-amino-N-methylbenzamide;N-methyl-4-nitrobenzamide
CID 91087652

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline?
The IUPAC name of 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline (CID 162034271) is 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline.
What is the SMILES notation for 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline?
The canonical SMILES for 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline is Nc1ccc(C(c2ccc(N)cc2)(c2ccc(N)cc2)c2ccc(N)cc2)cc1.O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline?
The InChIKey is YWLAAZZDLNJBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O8.C25H24N4/c30-26(31)21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)27(32)33,19-5-13-23(14-6-19)28(34)35)20-7-15-24(16-8-20)29(36)37;26-21-9-1-17(2-10-21)25(18-3-11-22(27)12-4-18,19-5-13-23(28)14-6-19)20-7-15-24(29)16-8-20/h1-16H;1-16H,26-29H2.
What are the key properties of 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline?
1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline has a molecular weight of 880.92 g/mol, XLogP of 10.10, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline is sourced from PubChem (CID 162034271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).