5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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

C139H86N6S3 — CID 158499761

About 5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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

5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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 (PubChem CID 158499761) has the molecular formula C139H86N6S3 and a molecular weight of 1936.46 g/mol. Its IUPAC name is 5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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.

Molecular Properties

• Compound Name: 5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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
• PubChem CID: 158499761
• Molecular Formula: C139H86N6S3
• Molecular Weight: 1936.46 g/mol
• Exact Mass: 1934.61
• IUPAC Name: 5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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
• SMILES: c1ccc(-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4c5c6cc(-c7ccccc7)ccc6sc5c5ccccc5c43)cc2)cc1.c1ccc(-c2ccc3sc4c5ccccc5c5c(c6cc(-c7ccccc7)ccc6n5-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)c4c3c2)cc1.c1ccc(-c2ccc3sc4c5ccccc5c5c(c6cc(-c7ccccc7)ccc6n5-c5ccc6ccccc6c5)c4c3c2)cc1
• InChI: InChI=1S/C49H30N4S.C46H29NS.C44H27NS/c1-3-13-31(14-4-1)33-21-23-44-38(27-33)46-47-39-28-34(32-15-5-2-6-16-32)22-24-45(39)54-49(47)37-18-8-7-17-36(37)48(46)53(44)35-29-42(40-19-9-11-25-50-40)52-43(30-35)41-20-10-12-26-51-41;1-4-12-30(13-5-1)33-20-24-36(25-21-33)47-41-26-22-34(31-14-6-2-7-15-31)28-39(41)43-44-40-29-35(32-16-8-3-9-17-32)23-27-42(40)48-46(44)38-19-11-10-18-37(38)45(43)47;1-3-11-28(12-4-1)32-20-23-39-37(26-32)41-42-38-27-33(29-13-5-2-6-14-29)21-24-40(38)46-44(42)36-18-10-9-17-35(36)43(41)45(39)34-22-19-30-15-7-8-16-31(30)25-34/h1-30H;1-29H;1-27H
• InChIKey: HJSZGKZHCYAHAS-UHFFFAOYSA-N
• XLogP: 39.26
• TPSA: 53.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1936.46
LogP ≤ 5	39.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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?

The IUPAC name of 5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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 (CID 158499761) is 5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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.

What is the SMILES notation for 5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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?

The canonical SMILES for 5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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 is c1ccc(-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4c5c6cc(-c7ccccc7)ccc6sc5c5ccccc5c43)cc2)cc1.c1ccc(-c2ccc3sc4c5ccccc5c5c(c6cc(-c7ccccc7)ccc6n5-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)c4c3c2)cc1.c1ccc(-c2ccc3sc4c5ccccc5c5c(c6cc(-c7ccccc7)ccc6n5-c5ccc6ccccc6c5)c4c3c2)cc1.

What is the InChIKey of 5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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?

The InChIKey is HJSZGKZHCYAHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4S.C46H29NS.C44H27NS/c1-3-13-31(14-4-1)33-21-23-44-38(27-33)46-47-39-28-34(32-15-5-2-6-16-32)22-24-45(39)54-49(47)37-18-8-7-17-36(37)48(46)53(44)35-29-42(40-19-9-11-25-50-40)52-43(30-35)41-20-10-12-26-51-41;1-4-12-30(13-5-1)33-20-24-36(25-21-33)47-41-26-22-34(31-14-6-2-7-15-31)28-39(41)43-44-40-29-35(32-16-8-3-9-17-32)23-27-42(40)48-46(44)38-19-11-10-18-37(38)45(43)47;1-3-11-28(12-4-1)32-20-23-39-37(26-32)41-42-38-27-33(29-13-5-2-6-14-29)21-24-40(38)46-44(42)36-18-10-9-17-35(36)43(41)45(39)34-22-19-30-15-7-8-16-31(30)25-34/h1-30H;1-29H;1-27H.

What are the key properties of 5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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?

5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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 has a molecular weight of 1936.46 g/mol, XLogP of 39.26, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,22-diphenyl-18-(4-phenylphenyl)-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;18-(2,6-dipyridin-2-yl-4-pyridinyl)-5,22-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;18-naphthalen-2-yl-5,22-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 is sourced from PubChem (CID 158499761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).