4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane

C28H22Cl2N2S6 — CID 139119507

IUPAC4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane
SMILESCC1=C2SCCCSC3=C(C)S/C(=C(c4ccc(C#N)cc4)/C(c4ccc(C#N)cc4)=C(/S1)S2)S3.ClCCl
InChIInChI=1S/C27H20N2S6.CH2Cl2/c1-16-24-30-12-3-13-31-25-17(2)33-27(35-25)23(21-10-6-19(15-29)7-11-21)22(26(32-16)34-24)20-8-4-18(14-28)5-9-20;2-1-3/h4-11H,3,12-13H2,1-2H3;1H2/b26-22-,27-23-;
InChIKeyRUXNEEQOKSQOQP-LCGWNQRBSA-N
MW649.81 g/mol
LogP11.10
Rot. Bonds2

About 4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane

4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane (PubChem CID 139119507) has the molecular formula C28H22Cl2N2S6 and a molecular weight of 649.81 g/mol. Its IUPAC name is 4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane.

Molecular Properties

Compound Name4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane
PubChem CID139119507
Molecular FormulaC28H22Cl2N2S6
Molecular Weight649.81 g/mol
Exact Mass647.95
IUPAC Name4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane
SMILESCC1=C2SCCCSC3=C(C)S/C(=C(c4ccc(C#N)cc4)/C(c4ccc(C#N)cc4)=C(/S1)S2)S3.ClCCl
InChIInChI=1S/C27H20N2S6.CH2Cl2/c1-16-24-30-12-3-13-31-25-17(2)33-27(35-25)23(21-10-6-19(15-29)7-11-21)22(26(32-16)34-24)20-8-4-18(14-28)5-9-20;2-1-3/h4-11H,3,12-13H2,1-2H3;1H2/b26-22-,27-23-;
InChIKeyRUXNEEQOKSQOQP-LCGWNQRBSA-N
XLogP11.10
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane?
The IUPAC name of 4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane (CID 139119507) is 4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane.
What is the SMILES notation for 4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane?
The canonical SMILES for 4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane is CC1=C2SCCCSC3=C(C)S/C(=C(c4ccc(C#N)cc4)/C(c4ccc(C#N)cc4)=C(/S1)S2)S3.ClCCl.
What is the InChIKey of 4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane?
The InChIKey is RUXNEEQOKSQOQP-LCGWNQRBSA-N. The full InChI is InChI=1S/C27H20N2S6.CH2Cl2/c1-16-24-30-12-3-13-31-25-17(2)33-27(35-25)23(21-10-6-19(15-29)7-11-21)22(26(32-16)34-24)20-8-4-18(14-28)5-9-20;2-1-3/h4-11H,3,12-13H2,1-2H3;1H2/b26-22-,27-23-;.
What are the key properties of 4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane?
4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane has a molecular weight of 649.81 g/mol, XLogP of 11.10, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane is sourced from PubChem (CID 139119507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).