(11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C34H23Br3N2O2S — CID 124597477

IUPAC(11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C\c2cc(Br)cc(Br)c2OCc2ccccc2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C34H23Br3N2O2S/c35-24-13-10-22(11-14-24)31-27-15-12-21-8-4-5-9-26(21)30(27)38-34-39(31)33(40)29(42-34)17-23-16-25(36)18-28(37)32(23)41-19-20-6-2-1-3-7-20/h1-11,13-14,16-18,31H,12,15,19H2/b29-17+/t31-/m0/s1
InChIKeyJDHZNFYZMKFFOC-IVQFASICSA-N
MW763.35 g/mol
LogP8.19
Rot. Bonds5

About (11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124597477) has the molecular formula C34H23Br3N2O2S and a molecular weight of 763.35 g/mol. Its IUPAC name is (11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-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,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID124597477
Molecular FormulaC34H23Br3N2O2S
Molecular Weight763.35 g/mol
Exact Mass759.90
IUPAC Name(11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C\c2cc(Br)cc(Br)c2OCc2ccccc2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C34H23Br3N2O2S/c35-24-13-10-22(11-14-24)31-27-15-12-21-8-4-5-9-26(21)30(27)38-34-39(31)33(40)29(42-34)17-23-16-25(36)18-28(37)32(23)41-19-20-6-2-1-3-7-20/h1-11,13-14,16-18,31H,12,15,19H2/b29-17+/t31-/m0/s1
InChIKeyJDHZNFYZMKFFOC-IVQFASICSA-N
XLogP8.19
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.35
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Related Compounds

(11R,14E)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597613
(11R,14Z)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597304
(11S,14E)-14-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 99659495
(11R,14E)-14-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597277
(11R,14Z)-14-[(5-bromo-2-hydroxyphenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124557514
(11S,14E)-14-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597846
(14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 11839114
(11S,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597437
(11S,14Z)-14-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-11-(4-bromophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597259
(11R,14E)-14-[(3,5-dibromo-2-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 124603906
(11R,14E)-11-(4-bromophenyl)-14-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597323
(11S,14Z)-11-(4-methoxyphenyl)-14-[(2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124539016

Frequently Asked Questions

What is the IUPAC name of (11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-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,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597477) is (11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-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,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-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,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C\c2cc(Br)cc(Br)c2OCc2ccccc2)sc2n1[C@@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-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 JDHZNFYZMKFFOC-IVQFASICSA-N. The full InChI is InChI=1S/C34H23Br3N2O2S/c35-24-13-10-22(11-14-24)31-27-15-12-21-8-4-5-9-26(21)30(27)38-34-39(31)33(40)29(42-34)17-23-16-25(36)18-28(37)32(23)41-19-20-6-2-1-3-7-20/h1-11,13-14,16-18,31H,12,15,19H2/b29-17+/t31-/m0/s1.
What are the key properties of (11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-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 763.35 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14E)-11-(4-bromophenyl)-14-[(3,5-dibromo-2-phenylmethoxyphenyl)methylidene]-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 124597477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).