(14E)-14-[(2-hydroxy-3,5-diiodophenyl)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

C27H17I2N3O4S — CID 6057852

About (14E)-14-[(2-hydroxy-3,5-diiodophenyl)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

(14E)-14-[(2-hydroxy-3,5-diiodophenyl)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 6057852) has the molecular formula C27H17I2N3O4S and a molecular weight of 733.33 g/mol. Its IUPAC name is (14E)-14-[(2-hydroxy-3,5-diiodophenyl)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: (14E)-14-[(2-hydroxy-3,5-diiodophenyl)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: 6057852
• Molecular Formula: C27H17I2N3O4S
• Molecular Weight: 733.33 g/mol
• Exact Mass: 732.90
• IUPAC Name: (14E)-14-[(2-hydroxy-3,5-diiodophenyl)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(I)cc(I)c2O)sc2n1C(c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C27H17I2N3O4S/c28-17-10-16(25(33)21(29)13-17)12-22-26(34)31-24(15-5-3-6-18(11-15)32(35)36)20-9-8-14-4-1-2-7-19(14)23(20)30-27(31)37-22/h1-7,10-13,24,33H,8-9H2/b22-12+
• InChIKey: BTTUDEKMLJVGSQ-WSDLNYQXSA-N
• XLogP: 5.14
• TPSA: 97.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.33
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (14E)-14-[(2-hydroxy-3,5-diiodophenyl)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 (14E)-14-[(2-hydroxy-3,5-diiodophenyl)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 6057852) is (14E)-14-[(2-hydroxy-3,5-diiodophenyl)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 (14E)-14-[(2-hydroxy-3,5-diiodophenyl)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 (14E)-14-[(2-hydroxy-3,5-diiodophenyl)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(I)cc(I)c2O)sc2n1C(c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (14E)-14-[(2-hydroxy-3,5-diiodophenyl)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 BTTUDEKMLJVGSQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C27H17I2N3O4S/c28-17-10-16(25(33)21(29)13-17)12-22-26(34)31-24(15-5-3-6-18(11-15)32(35)36)20-9-8-14-4-1-2-7-19(14)23(20)30-27(31)37-22/h1-7,10-13,24,33H,8-9H2/b22-12+.

What are the key properties of (14E)-14-[(2-hydroxy-3,5-diiodophenyl)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?

(14E)-14-[(2-hydroxy-3,5-diiodophenyl)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 733.33 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (14E)-14-[(2-hydroxy-3,5-diiodophenyl)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 6057852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).