(14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C27H17ClN4O6S — CID 6027692

About (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)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 6027692) has the molecular formula C27H17ClN4O6S and a molecular weight of 560.98 g/mol. Its IUPAC name is (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)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: (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)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: 6027692
• Molecular Formula: C27H17ClN4O6S
• Molecular Weight: 560.98 g/mol
• Exact Mass: 560.06
• IUPAC Name: (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)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\c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)sc2n1C(c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C27H17ClN4O6S/c28-17-8-5-16(6-9-17)24-19-10-7-15-3-1-2-4-18(15)23(19)29-27-30(24)26(34)22(39-27)13-14-11-20(31(35)36)25(33)21(12-14)32(37)38/h1-6,8-9,11-13,24,33H,7,10H2/b22-13+
• InChIKey: PTBVCQORAWLJQS-LPYMAVHISA-N
• XLogP: 4.49
• TPSA: 140.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.98
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
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 (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)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 (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 6027692) is (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)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 (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)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 (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)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\c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)sc2n1C(c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)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 PTBVCQORAWLJQS-LPYMAVHISA-N. The full InChI is InChI=1S/C27H17ClN4O6S/c28-17-8-5-16(6-9-17)24-19-10-7-15-3-1-2-4-18(15)23(19)29-27-30(24)26(34)22(39-27)13-14-11-20(31(35)36)25(33)21(12-14)32(37)38/h1-6,8-9,11-13,24,33H,7,10H2/b22-13+.

What are the key properties of (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)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 560.98 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3,5-dinitrophenyl)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 6027692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).