1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione

C30H18N2O6 — CID 71408520

IUPAC1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione
SMILESO=C1c2cccc(C=Cc3ccc([N+](=O)[O-])cc3)c2C(=O)c2cccc(C=Cc3ccc([N+](=O)[O-])cc3)c21
InChIInChI=1S/C30H18N2O6/c33-29-25-5-1-3-21(13-7-19-9-15-23(16-10-19)31(35)36)27(25)30(34)26-6-2-4-22(28(26)29)14-8-20-11-17-24(18-12-20)32(37)38/h1-18H
InChIKeyZKPKYADDXOCTDH-UHFFFAOYSA-N
MW502.48 g/mol
LogP6.62
Rot. Bonds6

About 1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione

1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione (PubChem CID 71408520) has the molecular formula C30H18N2O6 and a molecular weight of 502.48 g/mol. Its IUPAC name is 1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione
PubChem CID71408520
Molecular FormulaC30H18N2O6
Molecular Weight502.48 g/mol
Exact Mass502.12
IUPAC Name1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione
SMILESO=C1c2cccc(C=Cc3ccc([N+](=O)[O-])cc3)c2C(=O)c2cccc(C=Cc3ccc([N+](=O)[O-])cc3)c21
InChIInChI=1S/C30H18N2O6/c33-29-25-5-1-3-21(13-7-19-9-15-23(16-10-19)31(35)36)27(25)30(34)26-6-2-4-22(28(26)29)14-8-20-11-17-24(18-12-20)32(37)38/h1-18H
InChIKeyZKPKYADDXOCTDH-UHFFFAOYSA-N
XLogP6.62
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.48
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione with MolForge

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

Launch Full Analysis

Related Compounds

4-[(Z)-2-phenylethenyl]fluoren-9-one
CID 101038243
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
2-[N-(2-hydroxyethyl)-2-[2-(4-nitrophenyl)ethenyl]anilino]ethanol
CID 156907968
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
9,10-bis[(E)-2-(4-nitrophenyl)ethenyl]anthracene
CID 15074034
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione
CID 2749492
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione?
The IUPAC name of 1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione (CID 71408520) is 1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione.
What is the SMILES notation for 1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione?
The canonical SMILES for 1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione is O=C1c2cccc(C=Cc3ccc([N+](=O)[O-])cc3)c2C(=O)c2cccc(C=Cc3ccc([N+](=O)[O-])cc3)c21.
What is the InChIKey of 1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione?
The InChIKey is ZKPKYADDXOCTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2O6/c33-29-25-5-1-3-21(13-7-19-9-15-23(16-10-19)31(35)36)27(25)30(34)26-6-2-4-22(28(26)29)14-8-20-11-17-24(18-12-20)32(37)38/h1-18H.
What are the key properties of 1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione?
1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione has a molecular weight of 502.48 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione is sourced from PubChem (CID 71408520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).