4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C24H14N2O4S3 — CID 101114775

IUPAC4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESO=[N+]([O-])c1ccc(/C=C/c2cc3sc4cc(/C=C/c5ccc([N+](=O)[O-])cc5)sc4c3s2)cc1
InChIInChI=1S/C24H14N2O4S3/c27-25(28)17-7-1-15(2-8-17)5-11-19-13-21-23(31-19)24-22(33-21)14-20(32-24)12-6-16-3-9-18(10-4-16)26(29)30/h1-14H/b11-5+,12-6+
InChIKeyQTOYPRXYOLFQFE-YDWXAUTNSA-N
MW490.59 g/mol
LogP8.33
Rot. Bonds6

About 4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 101114775) has the molecular formula C24H14N2O4S3 and a molecular weight of 490.59 g/mol. Its IUPAC name is 4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID101114775
Molecular FormulaC24H14N2O4S3
Molecular Weight490.59 g/mol
Exact Mass490.01
IUPAC Name4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESO=[N+]([O-])c1ccc(/C=C/c2cc3sc4cc(/C=C/c5ccc([N+](=O)[O-])cc5)sc4c3s2)cc1
InChIInChI=1S/C24H14N2O4S3/c27-25(28)17-7-1-15(2-8-17)5-11-19-13-21-23(31-19)24-22(33-21)14-20(32-24)12-6-16-3-9-18(10-4-16)26(29)30/h1-14H/b11-5+,12-6+
InChIKeyQTOYPRXYOLFQFE-YDWXAUTNSA-N
XLogP8.33
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 101114775) is 4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is O=[N+]([O-])c1ccc(/C=C/c2cc3sc4cc(/C=C/c5ccc([N+](=O)[O-])cc5)sc4c3s2)cc1.
What is the InChIKey of 4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is QTOYPRXYOLFQFE-YDWXAUTNSA-N. The full InChI is InChI=1S/C24H14N2O4S3/c27-25(28)17-7-1-15(2-8-17)5-11-19-13-21-23(31-19)24-22(33-21)14-20(32-24)12-6-16-3-9-18(10-4-16)26(29)30/h1-14H/b11-5+,12-6+.
What are the key properties of 4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 490.59 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis[(E)-2-(4-nitrophenyl)ethenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 101114775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).