(11R,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C35H26I2N2O3S — CID 124597156

About (11R,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11R,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-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 124597156) has the molecular formula C35H26I2N2O3S and a molecular weight of 808.48 g/mol. Its IUPAC name is (11R,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-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,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-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: 124597156
• Molecular Formula: C35H26I2N2O3S
• Molecular Weight: 808.48 g/mol
• Exact Mass: 807.98
• IUPAC Name: (11R,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4cc(I)c(OCc5ccccc5)c(I)c4)c(=O)n31)c1ccccc1CC2
• InChI: InChI=1S/C35H26I2N2O3S/c1-41-29-14-8-7-13-25(29)32-26-16-15-23-11-5-6-12-24(23)31(26)38-35-39(32)34(40)30(43-35)19-22-17-27(36)33(28(37)18-22)42-20-21-9-3-2-4-10-21/h2-14,17-19,32H,15-16,20H2,1H3/b30-19-/t32-/m0/s1
• InChIKey: ZIIMALGCTSVRLY-ISZRBDKASA-N
• XLogP: 7.12
• 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	808.48
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-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,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124597156) is (11R,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-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,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-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,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4cc(I)c(OCc5ccccc5)c(I)c4)c(=O)n31)c1ccccc1CC2.

What is the InChIKey of (11R,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-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 ZIIMALGCTSVRLY-ISZRBDKASA-N. The full InChI is InChI=1S/C35H26I2N2O3S/c1-41-29-14-8-7-13-25(29)32-26-16-15-23-11-5-6-12-24(23)31(26)38-35-39(32)34(40)30(43-35)19-22-17-27(36)33(28(37)18-22)42-20-21-9-3-2-4-10-21/h2-14,17-19,32H,15-16,20H2,1H3/b30-19-/t32-/m0/s1.

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

(11R,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-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 808.48 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14Z)-14-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-11-(2-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 124597156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).