N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine

C23H21N3O4 — CID 166063764

IUPACN-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine
SMILESCC(C)(C)c1ccc(N=C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H21N3O4/c1-23(2,3)18-8-10-19(11-9-18)24-22(16-4-12-20(13-5-16)25(27)28)17-6-14-21(15-7-17)26(29)30/h4-15H,1-3H3
InChIKeyAAZSAWCANVPKFJ-UHFFFAOYSA-N
MW403.44 g/mol
LogP5.97
Rot. Bonds5

About N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine

N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine (PubChem CID 166063764) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine
PubChem CID166063764
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC NameN-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine
SMILESCC(C)(C)c1ccc(N=C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H21N3O4/c1-23(2,3)18-8-10-19(11-9-18)24-22(16-4-12-20(13-5-16)25(27)28)17-6-14-21(15-7-17)26(29)30/h4-15H,1-3H3
InChIKeyAAZSAWCANVPKFJ-UHFFFAOYSA-N
XLogP5.97
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butylbenzoic acid;nitrobenzene
CID 21286244
N,N,2,2-tetramethyl-N'-(4-nitrophenyl)propanimidamide
CID 525893
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
CID 139030214
2,2,2-trifluoro-1-(4-methoxyphenyl)-N-(4-nitrophenyl)ethanimine
CID 177478664
(NZ)-N-[(4-methylphenyl)-(4-nitrophenyl)methylidene]hydroxylamine;phosphane
CID 172951383
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
4-nitrobenzoic acid;trimethylsilane
CID 175438853
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
[N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate
CID 71465652

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine?
The IUPAC name of N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine (CID 166063764) is N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine.
What is the SMILES notation for N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine?
The canonical SMILES for N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine is CC(C)(C)c1ccc(N=C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine?
The InChIKey is AAZSAWCANVPKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-23(2,3)18-8-10-19(11-9-18)24-22(16-4-12-20(13-5-16)25(27)28)17-6-14-21(15-7-17)26(29)30/h4-15H,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine?
N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine has a molecular weight of 403.44 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine is sourced from PubChem (CID 166063764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).