10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene

C72H48N2O9S4Si — CID 158930788

About 10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene

10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene (PubChem CID 158930788) has the molecular formula C72H48N2O9S4Si and a molecular weight of 1241.53 g/mol. Its IUPAC name is 10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene.

Molecular Properties

• Compound Name: 10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
• PubChem CID: 158930788
• Molecular Formula: C72H48N2O9S4Si
• Molecular Weight: 1241.53 g/mol
• Exact Mass: 1240.20
• IUPAC Name: 10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
• SMILES: Cc1ccc(-n2c3c4ccc(C)cc4oc3c3oc4cc5c6c(oc5cc4c32)-c2sc3cc(C)ccc3c2[Si]6(C)C)cc1.Cc1ccc(-n2c3cc(C)ccc3c3oc4c5cc6sc7c(c6cc5oc4c32)S(=O)(=O)C2=C7S(=O)(=O)c3cc(C)ccc32)cc1
• InChI: InChI=1S/C37H27NO3SSi.C35H21NO6S3/c1-18-6-10-21(11-7-18)38-30-22-12-8-19(2)14-26(22)39-32(30)33-31(38)24-16-28-25(17-27(24)40-33)36-34(41-28)35-37(43(36,4)5)23-13-9-20(3)15-29(23)42-35;1-16-4-8-19(9-5-16)36-24-12-17(2)6-10-20(24)29-28(36)31-30(42-29)22-15-26-23(14-25(22)41-31)33-32(43-26)35-34(45(33,39)40)21-11-7-18(3)13-27(21)44(35,37)38/h6-17H,1-5H3;4-15H,1-3H3
• InChIKey: JJAIRXFHSHCDKQ-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 143.84 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.53
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene?

The IUPAC name of 10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene (CID 158930788) is 10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene.

What is the SMILES notation for 10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene?

The canonical SMILES for 10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene is Cc1ccc(-n2c3c4ccc(C)cc4oc3c3oc4cc5c6c(oc5cc4c32)-c2sc3cc(C)ccc3c2[Si]6(C)C)cc1.Cc1ccc(-n2c3cc(C)ccc3c3oc4c5cc6sc7c(c6cc5oc4c32)S(=O)(=O)C2=C7S(=O)(=O)c3cc(C)ccc32)cc1.

What is the InChIKey of 10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene?

The InChIKey is JJAIRXFHSHCDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27NO3SSi.C35H21NO6S3/c1-18-6-10-21(11-7-18)38-30-22-12-8-19(2)14-26(22)39-32(30)33-31(38)24-16-28-25(17-27(24)40-33)36-34(41-28)35-37(43(36,4)5)23-13-9-20(3)15-29(23)42-35;1-16-4-8-19(9-5-16)36-24-12-17(2)6-10-20(24)29-28(36)31-30(42-29)22-15-26-23(14-25(22)41-31)33-32(43-26)35-34(45(33,39)40)21-11-7-18(3)13-27(21)44(35,37)38/h6-17H,1-5H3;4-15H,1-3H3.

What are the key properties of 10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene?

10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene has a molecular weight of 1241.53 g/mol, XLogP of 18.78, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10,26-dimethyl-13-(4-methylphenyl)-5,16-dioxa-21λ6,29λ6,32-trithia-13-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene 21,21,29,29-tetraoxide;10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene is sourced from PubChem (CID 158930788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).