24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene

C70H36N6S3 — CID 157103134

About 24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene

24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene (PubChem CID 157103134) has the molecular formula C70H36N6S3 and a molecular weight of 1057.30 g/mol. Its IUPAC name is 24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene.

Molecular Properties

• Compound Name: 24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
• PubChem CID: 157103134
• Molecular Formula: C70H36N6S3
• Molecular Weight: 1057.30 g/mol
• Exact Mass: 1056.22
• IUPAC Name: 24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
• SMILES: c1ccc(-c2ccc3c(c2)c2c4c(cc5c6nc7ccccc7nc6n3c52)sc2ccccc24)cc1.c1ccc2c(c1)sc1ccc(-c3ccc4nc5c6c7sc8ccccc8c7cc7c8ccccc8n(c5nc4c3)c76)cc12
• InChI: InChI=1S/C38H19N3S2.C32H17N3S/c1-4-10-30-22(7-1)26-19-27-24-9-3-6-12-32(24)43-37(27)34-35-38(41(30)36(26)34)40-29-18-21(13-15-28(29)39-35)20-14-16-33-25(17-20)23-8-2-5-11-31(23)42-33;1-2-8-18(9-3-1)19-14-15-25-21(16-19)29-28-20-10-4-7-13-26(20)36-27(28)17-22-30-32(35(25)31(22)29)34-24-12-6-5-11-23(24)33-30/h1-19H;1-17H
• InChIKey: AFZNOSCJLYKABS-UHFFFAOYSA-N
• XLogP: 20.00
• TPSA: 60.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.30
LogP ≤ 5	20.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?

The IUPAC name of 24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene (CID 157103134) is 24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene.

What is the SMILES notation for 24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?

The canonical SMILES for 24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene is c1ccc(-c2ccc3c(c2)c2c4c(cc5c6nc7ccccc7nc6n3c52)sc2ccccc24)cc1.c1ccc2c(c1)sc1ccc(-c3ccc4nc5c6c7sc8ccccc8c7cc7c8ccccc8n(c5nc4c3)c76)cc12.

What is the InChIKey of 24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?

The InChIKey is AFZNOSCJLYKABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N3S2.C32H17N3S/c1-4-10-30-22(7-1)26-19-27-24-9-3-6-12-32(24)43-37(27)34-35-38(41(30)36(26)34)40-29-18-21(13-15-28(29)39-35)20-14-16-33-25(17-20)23-8-2-5-11-31(23)42-33;1-2-8-18(9-3-1)19-14-15-25-21(16-19)29-28-20-10-4-7-13-26(20)36-27(28)17-22-30-32(35(25)31(22)29)34-24-12-6-5-11-23(24)33-30/h1-19H;1-17H.

What are the key properties of 24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?

24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene has a molecular weight of 1057.30 g/mol, XLogP of 20.00, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene is sourced from PubChem (CID 157103134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).