N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline

C28H22N8O8S — CID 5464883

IUPACN-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline
SMILESC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Sc2ccc(/C(C)=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H22N8O8S/c1-17(29-31-25-13-7-21(33(37)38)15-27(25)35(41)42)19-3-9-23(10-4-19)45-24-11-5-20(6-12-24)18(2)30-32-26-14-8-22(34(39)40)16-28(26)36(43)44/h3-16,31-32H,1-2H3/b29-17-,30-18+
InChIKeyHCKJWCMQIZVHLV-QCOHSWCKSA-N
MW630.60 g/mol
LogP7.14
Rot. Bonds12

About N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline

N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline (PubChem CID 5464883) has the molecular formula C28H22N8O8S and a molecular weight of 630.60 g/mol. Its IUPAC name is N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline
PubChem CID5464883
Molecular FormulaC28H22N8O8S
Molecular Weight630.60 g/mol
Exact Mass630.13
IUPAC NameN-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline
SMILESC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Sc2ccc(/C(C)=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H22N8O8S/c1-17(29-31-25-13-7-21(33(37)38)15-27(25)35(41)42)19-3-9-23(10-4-19)45-24-11-5-20(6-12-24)18(2)30-32-26-14-8-22(34(39)40)16-28(26)36(43)44/h3-16,31-32H,1-2H3/b29-17-,30-18+
InChIKeyHCKJWCMQIZVHLV-QCOHSWCKSA-N
XLogP7.14
TPSA221.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.60
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline (CID 5464883) is N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline is C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Sc2ccc(/C(C)=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline?
The InChIKey is HCKJWCMQIZVHLV-QCOHSWCKSA-N. The full InChI is InChI=1S/C28H22N8O8S/c1-17(29-31-25-13-7-21(33(37)38)15-27(25)35(41)42)19-3-9-23(10-4-19)45-24-11-5-20(6-12-24)18(2)30-32-26-14-8-22(34(39)40)16-28(26)36(43)44/h3-16,31-32H,1-2H3/b29-17-,30-18+.
What are the key properties of N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline?
N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline has a molecular weight of 630.60 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-[4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 5464883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).