5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

C36H25N3O3S — CID 171592162

About 5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 171592162) has the molecular formula C36H25N3O3S and a molecular weight of 579.68 g/mol. Its IUPAC name is 5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 171592162
• Molecular Formula: C36H25N3O3S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.16
• IUPAC Name: 5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• SMILES: CC1(C)c2cc(C=C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)sc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C36H25N3O3S/c1-36(2)28-18-11-17-26-25-16-9-10-19-30(25)39(31(26)28)34-29(36)21-24(43-34)20-27-32(40)37(22-12-5-3-6-13-22)35(42)38(33(27)41)23-14-7-4-8-15-23/h3-21H,1-2H3
• InChIKey: HHIRUZCHYRBMNM-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 171592162) is 5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is CC1(C)c2cc(C=C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)sc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is HHIRUZCHYRBMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N3O3S/c1-36(2)28-18-11-17-26-25-16-9-10-19-30(25)39(31(26)28)34-29(36)21-24(43-34)20-27-32(40)37(22-12-5-3-6-13-22)35(42)38(33(27)41)23-14-7-4-8-15-23/h3-21H,1-2H3.

What are the key properties of 5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 579.68 g/mol, XLogP of 8.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(7,7-dimethyl-3-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),4,8,10,12(19),13,15,17-octaen-4-yl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 171592162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).