4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione

C23H18N2O6S2 — CID 4524105

IUPAC4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)C(C(=O)C=Cc1cccc([N+](=O)[O-])c1)=C1SCCCS1
InChIInChI=1S/C23H18N2O6S2/c26-20(10-8-16-4-1-6-18(14-16)24(28)29)22(23-32-12-3-13-33-23)21(27)11-9-17-5-2-7-19(15-17)25(30)31/h1-2,4-11,14-15H,3,12-13H2
InChIKeyBZOANZRYNTXIJM-UHFFFAOYSA-N
MW482.54 g/mol
LogP5.45
Rot. Bonds8

About 4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione

4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione (PubChem CID 4524105) has the molecular formula C23H18N2O6S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione
PubChem CID4524105
Molecular FormulaC23H18N2O6S2
Molecular Weight482.54 g/mol
Exact Mass482.06
IUPAC Name4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)C(C(=O)C=Cc1cccc([N+](=O)[O-])c1)=C1SCCCS1
InChIInChI=1S/C23H18N2O6S2/c26-20(10-8-16-4-1-6-18(14-16)24(28)29)22(23-32-12-3-13-33-23)21(27)11-9-17-5-2-7-19(15-17)25(30)31/h1-2,4-11,14-15H,3,12-13H2
InChIKeyBZOANZRYNTXIJM-UHFFFAOYSA-N
XLogP5.45
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione (CID 4524105) is 4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione is O=C(C=Cc1cccc([N+](=O)[O-])c1)C(C(=O)C=Cc1cccc([N+](=O)[O-])c1)=C1SCCCS1.
What is the InChIKey of 4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is BZOANZRYNTXIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6S2/c26-20(10-8-16-4-1-6-18(14-16)24(28)29)22(23-32-12-3-13-33-23)21(27)11-9-17-5-2-7-19(15-17)25(30)31/h1-2,4-11,14-15H,3,12-13H2.
What are the key properties of 4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione?
4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 482.54 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-ylidene)-1,7-bis(3-nitrophenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 4524105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).