(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

C34H24BrN3O4S — CID 124597846

About (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

(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 (PubChem CID 124597846) has the molecular formula C34H24BrN3O4S and a molecular weight of 650.55 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 124597846
• Molecular Formula: C34H24BrN3O4S
• Molecular Weight: 650.55 g/mol
• Exact Mass: 649.07
• IUPAC Name: (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
• SMILES: O=c1/c(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C34H24BrN3O4S/c35-25-13-17-29(42-20-21-10-14-26(15-11-21)38(40)41)24(18-25)19-30-33(39)37-32(23-7-2-1-3-8-23)28-16-12-22-6-4-5-9-27(22)31(28)36-34(37)43-30/h1-11,13-15,17-19,32H,12,16,20H2/b30-19+/t32-/m0/s1
• InChIKey: UHNOJLOCRCCVLD-SAGCDJCOSA-N
• XLogP: 6.57
• TPSA: 86.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.55
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=c1/c(=C\c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (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?

The InChIKey is UHNOJLOCRCCVLD-SAGCDJCOSA-N. The full InChI is InChI=1S/C34H24BrN3O4S/c35-25-13-17-29(42-20-21-10-14-26(15-11-21)38(40)41)24(18-25)19-30-33(39)37-32(23-7-2-1-3-8-23)28-16-12-22-6-4-5-9-27(22)31(28)36-34(37)43-30/h1-11,13-15,17-19,32H,12,16,20H2/b30-19+/t32-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 650.55 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 124597846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).