N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline

C27H20N4O4 — CID 98526847

IUPACN-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2C(=C\c3cccc4ccccc34)/CCc3ccccc3/2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H20N4O4/c32-30(33)22-14-15-25(26(17-22)31(34)35)28-29-27-21(13-12-19-7-2-4-11-24(19)27)16-20-9-5-8-18-6-1-3-10-23(18)20/h1-11,14-17,28H,12-13H2/b21-16-,29-27-
InChIKeyNKTZDNMXXDMMGF-CLIBWDEDSA-N
MW464.48 g/mol
LogP6.50
Rot. Bonds5

About N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline

N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline (PubChem CID 98526847) has the molecular formula C27H20N4O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline
PubChem CID98526847
Molecular FormulaC27H20N4O4
Molecular Weight464.48 g/mol
Exact Mass464.15
IUPAC NameN-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C2C(=C\c3cccc4ccccc34)/CCc3ccccc3/2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H20N4O4/c32-30(33)22-14-15-25(26(17-22)31(34)35)28-29-27-21(13-12-19-7-2-4-11-24(19)27)16-20-9-5-8-18-6-1-3-10-23(18)20/h1-11,14-17,28H,12-13H2/b21-16-,29-27-
InChIKeyNKTZDNMXXDMMGF-CLIBWDEDSA-N
XLogP6.50
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(E)-benzo[7]annulen-5-ylideneamino]-2,4-dinitroaniline
CID 90470398
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
2,4-dinitro-N-[(10-oxothioxanthen-9-ylidene)amino]aniline
CID 10982424
2,4-dinitro-N-[(E)-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylideneamino]aniline
CID 90482633
N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-2,4-dinitroaniline
CID 592493
N-(3H-inden-1-ylmethylideneamino)-2,4-dinitroaniline
CID 165353821
4-[2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 3561727
9-[(2,4-dinitrophenyl)hydrazinylidene]fluorene-2,4-diol
CID 135962076
N-[(8-methyl-2,3-dihydro-1H-quinolin-4-ylidene)amino]-2,4-dinitroaniline
CID 165344798
N,N-diethyl-4-(2-fluoren-9-ylidenehydrazinyl)-3-nitrobenzenesulfonamide
CID 5215796
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
(3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7945514

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline (CID 98526847) is N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C2C(=C\c3cccc4ccccc34)/CCc3ccccc3/2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline?
The InChIKey is NKTZDNMXXDMMGF-CLIBWDEDSA-N. The full InChI is InChI=1S/C27H20N4O4/c32-30(33)22-14-15-25(26(17-22)31(34)35)28-29-27-21(13-12-19-7-2-4-11-24(19)27)16-20-9-5-8-18-6-1-3-10-23(18)20/h1-11,14-17,28H,12-13H2/b21-16-,29-27-.
What are the key properties of N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline?
N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline has a molecular weight of 464.48 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(2Z)-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-ylidene]amino]-2,4-dinitroaniline is sourced from PubChem (CID 98526847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).