(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one

C24H20N6OS — CID 89194086

IUPAC(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one
SMILES[N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(S)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1
InChIInChI=1S/C24H20N6OS/c25-29-27-21-11-7-17(8-12-21)3-1-5-19-15-23(32)16-20(24(19)31)6-2-4-18-9-13-22(14-10-18)28-30-26/h1-14,23,32H,15-16H2/b3-1+,4-2+,19-5+,20-6+
InChIKeyPTXJLEUVRYICOO-KOJQRDCHSA-N
MW440.53 g/mol
LogP7.81
Rot. Bonds6

About (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one

(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one (PubChem CID 89194086) has the molecular formula C24H20N6OS and a molecular weight of 440.53 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one
PubChem CID89194086
Molecular FormulaC24H20N6OS
Molecular Weight440.53 g/mol
Exact Mass440.14
IUPAC Name(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one
SMILES[N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(S)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1
InChIInChI=1S/C24H20N6OS/c25-29-27-21-11-7-17(8-12-21)3-1-5-19-15-23(32)16-20(24(19)31)6-2-4-18-9-13-22(14-10-18)28-30-26/h1-14,23,32H,15-16H2/b3-1+,4-2+,19-5+,20-6+
InChIKeyPTXJLEUVRYICOO-KOJQRDCHSA-N
XLogP7.81
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one (CID 89194086) is (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one is [N-]=[N+]=Nc1ccc(/C=C/C=C2\CC(S)C/C(=C\C=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.
What is the InChIKey of (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one?
The InChIKey is PTXJLEUVRYICOO-KOJQRDCHSA-N. The full InChI is InChI=1S/C24H20N6OS/c25-29-27-21-11-7-17(8-12-21)3-1-5-19-15-23(32)16-20(24(19)31)6-2-4-18-9-13-22(14-10-18)28-30-26/h1-14,23,32H,15-16H2/b3-1+,4-2+,19-5+,20-6+.
What are the key properties of (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one?
(2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one has a molecular weight of 440.53 g/mol, XLogP of 7.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(E)-3-(4-azidophenyl)prop-2-enylidene]-4-sulfanylcyclohexan-1-one is sourced from PubChem (CID 89194086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).