25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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

C180H104N8S4 — CID 162075736

About 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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

25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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 (PubChem CID 162075736) has the molecular formula C180H104N8S4 and a molecular weight of 2507.14 g/mol. Its IUPAC name is 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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.

Molecular Properties

• Compound Name: 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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
• PubChem CID: 162075736
• Molecular Formula: C180H104N8S4
• Molecular Weight: 2507.14 g/mol
• Exact Mass: 2504.73
• IUPAC Name: 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccc7sc8cccc9c%10ccccc%10c%10ccccc%10n(c5ccc43)c6c7c89)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c(c6ccc7sc8cccc9c%10ccccc%10c%10ccccc%10n5c6c7c89)c43)cc2)cc1.c1ccc(-n2c3ccccc3c3c2ccc2c4ccc5sc6cccc7c8ccccc8c8ccccc8n(c4c5c67)c23)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccc6sc7cccc8c9ccccc9c9ccccc9n(c5c6c78)c4c32)cc1
• InChI: InChI=1S/2C48H28N2S.2C42H24N2S/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-39-18-8-7-16-35(39)37-25-27-41-44(47(37)49)38-26-28-43-46-45-36(17-10-20-42(45)51-43)33-14-5-4-13-32(33)34-15-6-9-19-40(34)50(41)48(38)46;1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-39-19-9-7-16-36(39)44-40(49)26-27-41-45(44)37-25-28-43-47-46-35(17-10-20-42(46)51-43)33-14-5-4-13-32(33)34-15-6-8-18-38(34)50(41)48(37)47;1-2-11-25(12-3-1)43-34-18-8-7-16-29(34)31-21-22-33-32-23-24-37-39-38-30(17-10-20-36(38)45-37)27-14-5-4-13-26(27)28-15-6-9-19-35(28)44(40(32)39)42(33)41(31)43;1-2-11-25(12-3-1)43-34-19-9-7-16-32(34)38-35(43)23-21-30-31-22-24-37-40-39-29(17-10-20-36(39)45-37)27-14-5-4-13-26(27)28-15-6-8-18-33(28)44(41(30)38)42(31)40/h2*1-28H;2*1-24H
• InChIKey: ZBRJNIYXEBBECI-UHFFFAOYSA-N
• XLogP: 51.40
• TPSA: 37.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2507.14
LogP ≤ 5	51.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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?

The IUPAC name of 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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 (CID 162075736) is 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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.

What is the SMILES notation for 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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?

The canonical SMILES for 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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 is c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccc7sc8cccc9c%10ccccc%10c%10ccccc%10n(c5ccc43)c6c7c89)cc2)cc1.c1ccc(-c2ccc(-n3c4ccccc4c4ccc5c(c6ccc7sc8cccc9c%10ccccc%10c%10ccccc%10n5c6c7c89)c43)cc2)cc1.c1ccc(-n2c3ccccc3c3c2ccc2c4ccc5sc6cccc7c8ccccc8c8ccccc8n(c4c5c67)c23)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccc6sc7cccc8c9ccccc9c9ccccc9n(c5c6c78)c4c32)cc1.

What is the InChIKey of 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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?

The InChIKey is ZBRJNIYXEBBECI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H28N2S.2C42H24N2S/c1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-39-18-8-7-16-35(39)37-25-27-41-44(47(37)49)38-26-28-43-46-45-36(17-10-20-42(45)51-43)33-14-5-4-13-32(33)34-15-6-9-19-40(34)50(41)48(38)46;1-2-11-29(12-3-1)30-21-23-31(24-22-30)49-39-19-9-7-16-36(39)44-40(49)26-27-41-45(44)37-25-28-43-47-46-35(17-10-20-42(46)51-43)33-14-5-4-13-32(33)34-15-6-8-18-38(34)50(41)48(37)47;1-2-11-25(12-3-1)43-34-18-8-7-16-29(34)31-21-22-33-32-23-24-37-39-38-30(17-10-20-36(38)45-37)27-14-5-4-13-26(27)28-15-6-9-19-35(28)44(40(32)39)42(33)41(31)43;1-2-11-25(12-3-1)43-34-19-9-7-16-32(34)38-35(43)23-21-30-31-22-24-37-40-39-29(17-10-20-36(39)45-37)27-14-5-4-13-26(27)28-15-6-8-18-33(28)44(41(30)38)42(31)40/h2*1-28H;2*1-24H.

What are the key properties of 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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?

25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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 has a molecular weight of 2507.14 g/mol, XLogP of 51.40, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(4-phenylphenyl)-39-thia-20,25-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.026,31.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),26,28,30,34(38),35-octadecaene;31-(4-phenylphenyl)-39-thia-20,31-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.024,32.025,30.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22,24(32),25,27,29,34(38),35-octadecaene;23-phenyl-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;29-phenyl-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 is sourced from PubChem (CID 162075736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).