(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

C35H26Br2N2O3S — CID 124597613

About (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

(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 (PubChem CID 124597613) has the molecular formula C35H26Br2N2O3S and a molecular weight of 714.48 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 124597613
• Molecular Formula: C35H26Br2N2O3S
• Molecular Weight: 714.48 g/mol
• Exact Mass: 712.00
• IUPAC Name: (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
• SMILES: COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Br)c5OCc5ccccc5)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C35H26Br2N2O3S/c1-41-26-14-11-23(12-15-26)32-28-16-13-22-9-5-6-10-27(22)31(28)38-35-39(32)34(40)30(43-35)18-24-17-25(36)19-29(37)33(24)42-20-21-7-3-2-4-8-21/h2-12,14-15,17-19,32H,13,16,20H2,1H3/b30-18+/t32-/m1/s1
• InChIKey: ZRYHDYIUZFBUCT-DXUGRCAZSA-N
• XLogP: 7.43
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.48
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)cc(Br)c5OCc5ccccc5)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of (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?

The InChIKey is ZRYHDYIUZFBUCT-DXUGRCAZSA-N. The full InChI is InChI=1S/C35H26Br2N2O3S/c1-41-26-14-11-23(12-15-26)32-28-16-13-22-9-5-6-10-27(22)31(28)38-35-39(32)34(40)30(43-35)18-24-17-25(36)19-29(37)33(24)42-20-21-7-3-2-4-8-21/h2-12,14-15,17-19,32H,13,16,20H2,1H3/b30-18+/t32-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 714.48 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 124597613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).