N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline

C39H44N8O8 — CID 4072194

IUPACN-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline
SMILESCCc1cc(CC)c(Cc2c(CC)cc(CC)c(C=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2CC)c(CC)c1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C39H44N8O8/c1-7-24-17-26(9-3)34(22-40-42-36-15-13-28(44(48)49)19-38(36)46(52)53)30(11-5)32(24)21-33-25(8-2)18-27(10-4)35(31(33)12-6)23-41-43-37-16-14-29(45(50)51)20-39(37)47(54)55/h13-20,22-23,42-43H,7-12,21H2,1-6H3
InChIKeyNIHDBOAZYATKIV-UHFFFAOYSA-N
MW752.83 g/mol
LogP9.18
Rot. Bonds18

About N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline

N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline (PubChem CID 4072194) has the molecular formula C39H44N8O8 and a molecular weight of 752.83 g/mol. Its IUPAC name is N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline
PubChem CID4072194
Molecular FormulaC39H44N8O8
Molecular Weight752.83 g/mol
Exact Mass752.33
IUPAC NameN-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline
SMILESCCc1cc(CC)c(Cc2c(CC)cc(CC)c(C=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2CC)c(CC)c1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C39H44N8O8/c1-7-24-17-26(9-3)34(22-40-42-36-15-13-28(44(48)49)19-38(36)46(52)53)30(11-5)32(24)21-33-25(8-2)18-27(10-4)35(31(33)12-6)23-41-43-37-16-14-29(45(50)51)20-39(37)47(54)55/h13-20,22-23,42-43H,7-12,21H2,1-6H3
InChIKeyNIHDBOAZYATKIV-UHFFFAOYSA-N
XLogP9.18
TPSA221.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.83
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline with MolForge

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Related Compounds

N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 6185581
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenol
CID 135821570
N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
CID 3089334
2,4-dinitro-N-[[(E)-pent-2-enylidene]amino]aniline
CID 131874424
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2,4-dinitroaniline
CID 6132068
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline
CID 42994998
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 5463188
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline (CID 4072194) is N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline is CCc1cc(CC)c(Cc2c(CC)cc(CC)c(C=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2CC)c(CC)c1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is NIHDBOAZYATKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N8O8/c1-7-24-17-26(9-3)34(22-40-42-36-15-13-28(44(48)49)19-38(36)46(52)53)30(11-5)32(24)21-33-25(8-2)18-27(10-4)35(31(33)12-6)23-41-43-37-16-14-29(45(50)51)20-39(37)47(54)55/h13-20,22-23,42-43H,7-12,21H2,1-6H3.
What are the key properties of N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline?
N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 752.83 g/mol, XLogP of 9.18, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 4072194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).