(14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C33H34N2O2S2 — CID 6000119

About (14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 6000119) has the molecular formula C33H34N2O2S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is (14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 6000119
• Molecular Formula: C33H34N2O2S2
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.21
• IUPAC Name: (14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: CC(C)(C)c1cc(/C=c2\sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C33H34N2O2S2/c1-32(2,3)23-16-19(17-24(29(23)36)33(4,5)6)18-26-30(37)35-28(25-12-9-15-38-25)22-14-13-20-10-7-8-11-21(20)27(22)34-31(35)39-26/h7-12,15-18,28,36H,13-14H2,1-6H3/b26-18-
• InChIKey: DUKXPQGTYLIGFS-ITYLOYPMSA-N
• XLogP: 6.68
• TPSA: 54.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 6000119) is (14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is CC(C)(C)c1cc(/C=c2\sc3n(c2=O)C(c2cccs2)C2=C(N=3)c3ccccc3CC2)cc(C(C)(C)C)c1O.

What is the InChIKey of (14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is DUKXPQGTYLIGFS-ITYLOYPMSA-N. The full InChI is InChI=1S/C33H34N2O2S2/c1-32(2,3)23-16-19(17-24(29(23)36)33(4,5)6)18-26-30(37)35-28(25-12-9-15-38-25)22-14-13-20-10-7-8-11-21(20)27(22)34-31(35)39-26/h7-12,15-18,28,36H,13-14H2,1-6H3/b26-18-.

What are the key properties of (14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 554.78 g/mol, XLogP of 6.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-thiophen-2-yl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 6000119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).