23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene

C192H112N8S4 — CID 158468170

About 23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene

23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene (PubChem CID 158468170) has the molecular formula C192H112N8S4 and a molecular weight of 2659.33 g/mol. Its IUPAC name is 23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene.

Molecular Properties

• Compound Name: 23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene
• PubChem CID: 158468170
• Molecular Formula: C192H112N8S4
• Molecular Weight: 2659.33 g/mol
• Exact Mass: 2656.79
• IUPAC Name: 23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4c3ccc3c5ccc6sc7cccc8c9ccccc9c9ccccc9n(c5c6c78)c34)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)c3ccc4sc6cccc7c8ccccc8c8ccccc8n5c3c4c67)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc5c6ccc7sc8cccc9c%10ccccc%10c%10ccccc%10n(c5cc43)c6c7c89)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccc7sc8cccc9c%10ccccc%10c%10ccccc%10n(c6c7c89)c5c43)cc2)cc1
• InChI: InChI=1S/4C48H28N2S/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-40-18-8-7-16-35(40)38-27-43-39(28-42(38)49)37-25-26-45-47-46-36(17-10-20-44(46)51-45)33-14-5-4-13-32(33)34-15-6-9-19-41(34)50(43)48(37)47;1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-40-18-8-7-16-35(40)38-27-39-37-25-26-45-47-46-36(17-10-20-44(46)51-45)33-14-5-4-13-32(33)34-15-6-9-19-41(34)50(48(37)47)43(39)28-42(38)49;1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-40-18-8-7-16-35(40)37-25-26-39-38-27-28-43-45-44-36(17-10-20-42(44)51-43)33-14-5-4-13-32(33)34-15-6-9-19-41(34)50(46(38)45)48(39)47(37)49;1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-40-19-9-7-16-38(40)44-41(49)27-25-36-37-26-28-43-46-45-35(17-10-20-42(45)51-43)33-14-5-4-13-32(33)34-15-6-8-18-39(34)50(47(36)44)48(37)46/h4*1-28H
• InChIKey: HGADGPMUPOVSSF-UHFFFAOYSA-N
• XLogP: 54.74
• TPSA: 37.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2659.33
LogP ≤ 5	54.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene?

The IUPAC name of 23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene (CID 158468170) is 23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene.

What is the SMILES notation for 23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene?

The canonical SMILES for 23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene is c1ccc(-c2ccc(-n3c4ccccc4c4c3ccc3c5ccc6sc7cccc8c9ccccc9c9ccccc9n(c5c6c78)c34)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)c3ccc4sc6cccc7c8ccccc8c8ccccc8n5c3c4c67)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4cc5c6ccc7sc8cccc9c%10ccccc%10c%10ccccc%10n(c5cc43)c6c7c89)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c6ccc7sc8cccc9c%10ccccc%10c%10ccccc%10n(c6c7c89)c5c43)cc2)cc1.

What is the InChIKey of 23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene?

The InChIKey is HGADGPMUPOVSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C48H28N2S/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-40-18-8-7-16-35(40)38-27-43-39(28-42(38)49)37-25-26-45-47-46-36(17-10-20-44(46)51-45)33-14-5-4-13-32(33)34-15-6-9-19-41(34)50(43)48(37)47;1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-40-18-8-7-16-35(40)38-27-39-37-25-26-45-47-46-36(17-10-20-44(46)51-45)33-14-5-4-13-32(33)34-15-6-9-19-41(34)50(48(37)47)43(39)28-42(38)49;1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-40-18-8-7-16-35(40)37-25-26-39-38-27-28-43-45-44-36(17-10-20-42(44)51-43)33-14-5-4-13-32(33)34-15-6-9-19-41(34)50(46(38)45)48(39)47(37)49;1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-40-19-9-7-16-38(40)44-41(49)27-25-36-37-26-28-43-46-45-35(17-10-20-42(45)51-43)33-14-5-4-13-32(33)34-15-6-8-18-39(34)50(47(36)44)48(37)46/h4*1-28H.

What are the key properties of 23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene?

23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene has a molecular weight of 2659.33 g/mol, XLogP of 54.74, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-phenylphenyl)-39-thia-20,23-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),24,26,28,31,34(38),35-octadecaene;24-(4-phenylphenyl)-39-thia-20,24-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,25,27,29,31,34(38),35-octadecaene;29-(4-phenylphenyl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene;30-(4-phenylphenyl)-39-thia-20,30-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.023,31.024,29.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24,26,28,31,34(38),35-octadecaene is sourced from PubChem (CID 158468170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).