9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C26H21NO4S2 — CID 152965361

About 9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 152965361) has the molecular formula C26H21NO4S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: 9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 152965361
• Molecular Formula: C26H21NO4S2
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.09
• IUPAC Name: 9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: O=C1CC2=C(S1)C(c1ccc(O)cc1)C1C3CC(C1S2)C1C(=O)N(c2ccccc2)C(=O)C31
• InChI: InChI=1S/C26H21NO4S2/c28-14-8-6-12(7-9-14)19-20-15-10-16(23(20)32-17-11-18(29)33-24(17)19)22-21(15)25(30)27(26(22)31)13-4-2-1-3-5-13/h1-9,15-16,19-23,28H,10-11H2
• InChIKey: URKDZRCHKGYFRY-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of 9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 152965361) is 9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for 9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for 9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1CC2=C(S1)C(c1ccc(O)cc1)C1C3CC(C1S2)C1C(=O)N(c2ccccc2)C(=O)C31.

What is the InChIKey of 9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is URKDZRCHKGYFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4S2/c28-14-8-6-12(7-9-14)19-20-15-10-16(23(20)32-17-11-18(29)33-24(17)19)22-21(15)25(30)27(26(22)31)13-4-2-1-3-5-13/h1-9,15-16,19-23,28H,10-11H2.

What are the key properties of 9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 475.59 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-hydroxyphenyl)-14-phenyl-3,7-dithia-14-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 152965361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).