(11R,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C33H21BrN4O6S — CID 124597358

About (11R,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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 124597358) has the molecular formula C33H21BrN4O6S and a molecular weight of 681.52 g/mol. Its IUPAC name is (11R,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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: 124597358
• Molecular Formula: C33H21BrN4O6S
• Molecular Weight: 681.52 g/mol
• Exact Mass: 680.04
• IUPAC Name: (11R,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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: O=c1/c(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C33H21BrN4O6S/c34-22-10-7-21(8-11-22)31-26-15-9-20-3-1-2-4-25(20)30(26)35-33-36(31)32(39)29(45-33)17-19-5-13-24(14-6-19)44-28-16-12-23(37(40)41)18-27(28)38(42)43/h1-8,10-14,16-18,31H,9,15H2/b29-17+/t31-/m1/s1
• InChIKey: BUMXSRDPLWUFSN-SELCLYCASA-N
• XLogP: 6.69
• TPSA: 129.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.52
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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 124597358) is (11R,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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 O=c1/c(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)sc2n1[C@H](c1ccc(Br)cc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11R,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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 BUMXSRDPLWUFSN-SELCLYCASA-N. The full InChI is InChI=1S/C33H21BrN4O6S/c34-22-10-7-21(8-11-22)31-26-15-9-20-3-1-2-4-25(20)30(26)35-33-36(31)32(39)29(45-33)17-19-5-13-24(14-6-19)44-28-16-12-23(37(40)41)18-27(28)38(42)43/h1-8,10-14,16-18,31H,9,15H2/b29-17+/t31-/m1/s1.

What are the key properties of (11R,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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 681.52 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14E)-11-(4-bromophenyl)-14-[[4-(2,4-dinitrophenoxy)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 124597358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).