9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione

C25H18ClFN2O2S3 — CID 18865827

About 9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione

9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione (PubChem CID 18865827) has the molecular formula C25H18ClFN2O2S3 and a molecular weight of 529.08 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione.

Molecular Properties

• Compound Name: 9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione
• PubChem CID: 18865827
• Molecular Formula: C25H18ClFN2O2S3
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.02
• IUPAC Name: 9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione
• SMILES: O=C1C2C3CC(C2C(=O)N1c1ccc(F)cc1)C1C(c2ccc(Cl)cc2)c2sc(=S)[nH]c2SC31
• InChI: InChI=1S/C25H18ClFN2O2S3/c26-11-3-1-10(2-4-11)16-17-14-9-15(20(17)33-22-21(16)34-25(32)28-22)19-18(14)23(30)29(24(19)31)13-7-5-12(27)6-8-13/h1-8,14-20H,9H2,(H,28,32)
• InChIKey: CNQINZHTTOBYDD-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 53.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

The IUPAC name of 9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione (CID 18865827) is 9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione.

What is the SMILES notation for 9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

The canonical SMILES for 9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione is O=C1C2C3CC(C2C(=O)N1c1ccc(F)cc1)C1C(c2ccc(Cl)cc2)c2sc(=S)[nH]c2SC31.

What is the InChIKey of 9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

The InChIKey is CNQINZHTTOBYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O2S3/c26-11-3-1-10(2-4-11)16-17-14-9-15(20(17)33-22-21(16)34-25(32)28-22)19-18(14)23(30)29(24(19)31)13-7-5-12(27)6-8-13/h1-8,14-20H,9H2,(H,28,32).

What are the key properties of 9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione has a molecular weight of 529.08 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chlorophenyl)-14-(4-fluorophenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione is sourced from PubChem (CID 18865827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).