(11S,14E)-14-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C34H22Br2N4O6S — CID 99659495

About (11S,14E)-14-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-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-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 99659495) has the molecular formula C34H22Br2N4O6S and a molecular weight of 774.45 g/mol. Its IUPAC name is (11S,14E)-14-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-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-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 99659495
• Molecular Formula: C34H22Br2N4O6S
• Molecular Weight: 774.45 g/mol
• Exact Mass: 771.96
• IUPAC Name: (11S,14E)-14-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-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)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C34H22Br2N4O6S/c35-23-14-22(32(28(36)17-23)46-18-19-8-11-24(12-9-19)39(42)43)16-29-33(41)38-31(21-5-3-6-25(15-21)40(44)45)27-13-10-20-4-1-2-7-26(20)30(27)37-34(38)47-29/h1-9,11-12,14-17,31H,10,13,18H2/b29-16+/t31-/m0/s1
• InChIKey: FHIFTQBUCHBKRL-ZMTYCLHQSA-N
• XLogP: 7.24
• TPSA: 129.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.45
LogP ≤ 5	7.24
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 (11S,14E)-14-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-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-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 99659495) is (11S,14E)-14-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-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-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-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-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-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)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11S,14E)-14-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-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 FHIFTQBUCHBKRL-ZMTYCLHQSA-N. The full InChI is InChI=1S/C34H22Br2N4O6S/c35-23-14-22(32(28(36)17-23)46-18-19-8-11-24(12-9-19)39(42)43)16-29-33(41)38-31(21-5-3-6-25(15-21)40(44)45)27-13-10-20-4-1-2-7-26(20)30(27)37-34(38)47-29/h1-9,11-12,14-17,31H,10,13,18H2/b29-16+/t31-/m0/s1.

What are the key properties of (11S,14E)-14-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-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-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-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 774.45 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14E)-14-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-11-(3-nitrophenyl)-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 99659495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).