N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline

C20H24N4O4 — CID 3089059

IUPACN-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C2CCCC3CC=C4CCCCC4C23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O4/c25-23(26)15-10-11-17(19(12-15)24(27)28)21-22-18-7-3-5-14-9-8-13-4-1-2-6-16(13)20(14)18/h8,10-12,14,16,20-21H,1-7,9H2
InChIKeyRFHIUHRDJRIZSE-UHFFFAOYSA-N
MW384.44 g/mol
LogP5.21
Rot. Bonds4

About N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline

N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline (PubChem CID 3089059) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline
PubChem CID3089059
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC NameN-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(NN=C2CCCC3CC=C4CCCCC4C23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O4/c25-23(26)15-10-11-17(19(12-15)24(27)28)21-22-18-7-3-5-14-9-8-13-4-1-2-6-16(13)20(14)18/h8,10-12,14,16,20-21H,1-7,9H2
InChIKeyRFHIUHRDJRIZSE-UHFFFAOYSA-N
XLogP5.21
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
2,4-dinitro-N-[(E)-[(8S)-5,5,8-trimethyl-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ylidene]amino]aniline
CID 20845766
2-[2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexyl]sulfanylacetic acid
CID 6610708
N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98528154
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
2,4-dinitro-N-[(Z)-3-oxabicyclo[5.1.0]octan-6-ylideneamino]aniline
CID 90481939
N-[[7-[(2,4-dinitrophenyl)hydrazinylidene]-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienylidene]amino]-2,4-dinitroaniline
CID 6834381
N-[(2-chlorocyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
CID 131887445

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline?
The IUPAC name of N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline (CID 3089059) is N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline.
What is the SMILES notation for N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline?
The canonical SMILES for N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline is O=[N+]([O-])c1ccc(NN=C2CCCC3CC=C4CCCCC4C23)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline?
The InChIKey is RFHIUHRDJRIZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c25-23(26)15-10-11-17(19(12-15)24(27)28)21-22-18-7-3-5-14-9-8-13-4-1-2-6-16(13)20(14)18/h8,10-12,14,16,20-21H,1-7,9H2.
What are the key properties of N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline?
N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline has a molecular weight of 384.44 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-4-ylideneamino)-2,4-dinitroaniline is sourced from PubChem (CID 3089059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).