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

C75H60N8O8 — CID 160674635

IUPAC1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene
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.c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H16N4O8.C25H24N4.C25H20/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;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-16H;1-16H,26-29H2;1-20H
InChIKeyRNJLQDUADZFSJI-UHFFFAOYSA-N
MW1201.35 g/mol
LogP16.17
Rot. Bonds16

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

1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene (PubChem CID 160674635) has the molecular formula C75H60N8O8 and a molecular weight of 1201.35 g/mol. Its IUPAC name is 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene.

Molecular Properties

Compound Name1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene
PubChem CID160674635
Molecular FormulaC75H60N8O8
Molecular Weight1201.35 g/mol
Exact Mass1200.45
IUPAC Name1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene
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.c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H16N4O8.C25H24N4.C25H20/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;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-16H;1-16H,26-29H2;1-20H
InChIKeyRNJLQDUADZFSJI-UHFFFAOYSA-N
XLogP16.17
TPSA276.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.35
LogP ≤ 516.17
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
CID 162034271
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193
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
2-hydroxy-2-(4-nitrophenyl)-2-phenylacetamide
CID 18510702
3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole
CID 141475132
dihydroxy(oxo)phosphanium;4-nitroaniline
CID 174379615
4-nitroaniline;perchloric acid
CID 86177986
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene?
The IUPAC name of 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene (CID 160674635) is 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene.
What is the SMILES notation for 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene?
The canonical SMILES for 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene 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.c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene?
The InChIKey is RNJLQDUADZFSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O8.C25H24N4.C25H20/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;1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-16H;1-16H,26-29H2;1-20H.
What are the key properties of 1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene?
1-nitro-4-[tris(4-nitrophenyl)methyl]benzene;4-[tris(4-aminophenyl)methyl]aniline;tritylbenzene has a molecular weight of 1201.35 g/mol, XLogP of 16.17, 16 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;tritylbenzene is sourced from PubChem (CID 160674635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).