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

C35H35FN2O2S — CID 124581450

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

(11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124581450) has the molecular formula C35H35FN2O2S and a molecular weight of 566.74 g/mol. Its IUPAC name is (11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-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: (11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124581450
• Molecular Formula: C35H35FN2O2S
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.24
• IUPAC Name: (11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-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@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C35H35FN2O2S/c1-34(2,3)26-17-20(18-27(31(26)39)35(4,5)6)19-28-32(40)38-30(22-11-14-23(36)15-12-22)25-16-13-21-9-7-8-10-24(21)29(25)37-33(38)41-28/h7-12,14-15,17-19,30,39H,13,16H2,1-6H3/b28-19-/t30-/m0/s1
• InChIKey: HIQKSFODZHWYPF-DDBFQISPSA-N
• XLogP: 6.76
• TPSA: 54.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-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 (11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124581450) is (11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-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 (11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-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 (11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-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@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc(C(C)(C)C)c1O.

What is the InChIKey of (11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-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 HIQKSFODZHWYPF-DDBFQISPSA-N. The full InChI is InChI=1S/C35H35FN2O2S/c1-34(2,3)26-17-20(18-27(31(26)39)35(4,5)6)19-28-32(40)38-30(22-11-14-23(36)15-12-22)25-16-13-21-9-7-8-10-24(21)29(25)37-33(38)41-28/h7-12,14-15,17-19,30,39H,13,16H2,1-6H3/b28-19-/t30-/m0/s1.

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

(11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-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 566.74 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14Z)-14-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-11-(4-fluorophenyl)-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 124581450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).