14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C36H22FNS — CID 129290222

About 14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 129290222) has the molecular formula C36H22FNS and a molecular weight of 519.64 g/mol. Its IUPAC name is 14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• PubChem CID: 129290222
• Molecular Formula: C36H22FNS
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.15
• IUPAC Name: 14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• SMILES: Fc1ccc2c(c1)c1c3c(ccc1n2-c1cc(-c2ccccc2)cc(-c2ccccc2)c1)sc1ccccc13
• InChI: InChI=1S/C36H22FNS/c37-27-15-16-31-30(22-27)35-32(17-18-34-36(35)29-13-7-8-14-33(29)39-34)38(31)28-20-25(23-9-3-1-4-10-23)19-26(21-28)24-11-5-2-6-12-24/h1-22H
• InChIKey: WVMNMSVRRYJMED-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The IUPAC name of 14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 129290222) is 14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is Fc1ccc2c(c1)c1c3c(ccc1n2-c1cc(-c2ccccc2)cc(-c2ccccc2)c1)sc1ccccc13.

What is the InChIKey of 14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The InChIKey is WVMNMSVRRYJMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22FNS/c37-27-15-16-31-30(22-27)35-32(17-18-34-36(35)29-13-7-8-14-33(29)39-34)38(31)28-20-25(23-9-3-1-4-10-23)19-26(21-28)24-11-5-2-6-12-24/h1-22H.

What are the key properties of 14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 519.64 g/mol, XLogP of 10.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3,5-diphenylphenyl)-18-fluoro-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 129290222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).