(11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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

C35H25BrIN3O5S — CID 124586885

About (11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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

(11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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 (PubChem CID 124586885) has the molecular formula C35H25BrIN3O5S and a molecular weight of 806.48 g/mol. Its IUPAC name is (11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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.

Molecular Properties

• Compound Name: (11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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
• PubChem CID: 124586885
• Molecular Formula: C35H25BrIN3O5S
• Molecular Weight: 806.48 g/mol
• Exact Mass: 804.97
• IUPAC Name: (11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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
• SMILES: COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C35H25BrIN3O5S/c1-44-29-17-21(16-28(37)33(29)45-19-20-6-13-25(14-7-20)40(42)43)18-30-34(41)39-32(23-8-11-24(36)12-9-23)27-15-10-22-4-2-3-5-26(22)31(27)38-35(39)46-30/h2-9,11-14,16-18,32H,10,15,19H2,1H3/b30-18-/t32-/m1/s1
• InChIKey: YWBAETQJFHDQIL-FVUNBJOLSA-N
• XLogP: 7.18
• TPSA: 95.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.48
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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?

The IUPAC name of (11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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 124586885) is (11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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.

What is the SMILES notation for (11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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?

The canonical SMILES for (11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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 is COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Br)cc2)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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?

The InChIKey is YWBAETQJFHDQIL-FVUNBJOLSA-N. The full InChI is InChI=1S/C35H25BrIN3O5S/c1-44-29-17-21(16-28(37)33(29)45-19-20-6-13-25(14-7-20)40(42)43)18-30-34(41)39-32(23-8-11-24(36)12-9-23)27-15-10-22-4-2-3-5-26(22)31(27)38-35(39)46-30/h2-9,11-14,16-18,32H,10,15,19H2,1H3/b30-18-/t32-/m1/s1.

What are the key properties of (11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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?

(11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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 has a molecular weight of 806.48 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14Z)-11-(4-bromophenyl)-14-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)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 is sourced from PubChem (CID 124586885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).