14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C30H25N3O3S — CID 23888788

About 14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 23888788) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is 14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-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: 14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 23888788
• Molecular Formula: C30H25N3O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.16
• IUPAC Name: 14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: CC(C)c1ccc(C2C3=C(N=c4sc(=Cc5cccc([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C30H25N3O3S/c1-18(2)20-10-12-22(13-11-20)28-25-15-14-21-7-3-4-9-24(21)27(25)31-30-32(28)29(34)26(37-30)17-19-6-5-8-23(16-19)33(35)36/h3-13,16-18,28H,14-15H2,1-2H3
• InChIKey: IBORULGPLGSAJR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 77.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-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 14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23888788) is 14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-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 14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-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 14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is CC(C)c1ccc(C2C3=C(N=c4sc(=Cc5cccc([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of 14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-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 IBORULGPLGSAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S/c1-18(2)20-10-12-22(13-11-20)28-25-15-14-21-7-3-4-9-24(21)27(25)31-30-32(28)29(34)26(37-30)17-19-6-5-8-23(16-19)33(35)36/h3-13,16-18,28H,14-15H2,1-2H3.

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

14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-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 507.62 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(3-nitrophenyl)methylidene]-11-(4-propan-2-ylphenyl)-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 23888788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).