21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene

C128H79N3S3 — CID 158198182

About 21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene

21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene (PubChem CID 158198182) has the molecular formula C128H79N3S3 and a molecular weight of 1755.26 g/mol. Its IUPAC name is 21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
• PubChem CID: 158198182
• Molecular Formula: C128H79N3S3
• Molecular Weight: 1755.26 g/mol
• Exact Mass: 1753.54
• IUPAC Name: 21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
• SMILES: c1ccc(-c2ccc3sc4c5ccccc5c5c(c6ccc(-c7ccc8ccccc8c7)cc6n5-c5ccccc5)c4c3c2)cc1.c1ccc(-c2ccc3sc4c5ccccc5c5c(c6ccc(-c7cccc8ccccc78)cc6n5-c5ccccc5)c4c3c2)cc1.c1ccc(-c2ccc3sc4c5ccccc5c5c(c6ccc(-c7ccccc7)cc6n5-c5ccccc5)c4c3c2)cc1
• InChI: InChI=1S/2C44H27NS.C40H25NS/c1-3-12-28(13-4-1)30-23-25-40-38(26-30)42-41-37-24-22-31(34-21-11-15-29-14-7-8-18-33(29)34)27-39(37)45(32-16-5-2-6-17-32)43(41)35-19-9-10-20-36(35)44(42)46-40;1-3-11-28(12-4-1)32-22-24-40-38(26-32)42-41-37-23-21-33(31-20-19-29-13-7-8-14-30(29)25-31)27-39(37)45(34-15-5-2-6-16-34)43(41)35-17-9-10-18-36(35)44(42)46-40;1-4-12-26(13-5-1)28-21-23-36-34(24-28)38-37-33-22-20-29(27-14-6-2-7-15-27)25-35(33)41(30-16-8-3-9-17-30)39(37)31-18-10-11-19-32(31)40(38)42-36/h2*1-27H;1-25H
• InChIKey: GAPGGBIZTAWJKG-UHFFFAOYSA-N
• XLogP: 37.22
• TPSA: 14.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1755.26
LogP ≤ 5	37.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?

The IUPAC name of 21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene (CID 158198182) is 21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene.

What is the SMILES notation for 21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?

The canonical SMILES for 21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene is c1ccc(-c2ccc3sc4c5ccccc5c5c(c6ccc(-c7ccc8ccccc8c7)cc6n5-c5ccccc5)c4c3c2)cc1.c1ccc(-c2ccc3sc4c5ccccc5c5c(c6ccc(-c7cccc8ccccc78)cc6n5-c5ccccc5)c4c3c2)cc1.c1ccc(-c2ccc3sc4c5ccccc5c5c(c6ccc(-c7ccccc7)cc6n5-c5ccccc5)c4c3c2)cc1.

What is the InChIKey of 21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?

The InChIKey is GAPGGBIZTAWJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H27NS.C40H25NS/c1-3-12-28(13-4-1)30-23-25-40-38(26-30)42-41-37-24-22-31(34-21-11-15-29-14-7-8-18-33(29)34)27-39(37)45(32-16-5-2-6-17-32)43(41)35-19-9-10-20-36(35)44(42)46-40;1-3-11-28(12-4-1)32-22-24-40-38(26-32)42-41-37-23-21-33(31-20-19-29-13-7-8-14-30(29)25-31)27-39(37)45(34-15-5-2-6-16-34)43(41)35-17-9-10-18-36(35)44(42)46-40;1-4-12-26(13-5-1)28-21-23-36-34(24-28)38-37-33-22-20-29(27-14-6-2-7-15-27)25-35(33)41(30-16-8-3-9-17-30)39(37)31-18-10-11-19-32(31)40(38)42-36/h2*1-27H;1-25H.

What are the key properties of 21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?

21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene has a molecular weight of 1755.26 g/mol, XLogP of 37.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene is sourced from PubChem (CID 158198182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).