30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene

C52H33Cl2FN8OS2 — CID 173071335

About 30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene

30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene (PubChem CID 173071335) has the molecular formula C52H33Cl2FN8OS2 and a molecular weight of 939.93 g/mol. Its IUPAC name is 30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene.

Molecular Properties

• Compound Name: 30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene
• PubChem CID: 173071335
• Molecular Formula: C52H33Cl2FN8OS2
• Molecular Weight: 939.93 g/mol
• Exact Mass: 938.16
• IUPAC Name: 30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene
• SMILES: Cc1cccc(C)c1ON1C2=NC(=Nc3[nH]c(c4ccccc34)N=C3N=C(/N=C4\NC1(Sc1ccccc1Cl)c1c4ccc(F)c1Sc1ccccc1Cl)c1ccccc13)c1ccccc12
• InChI: InChI=1S/C52H33Cl2FN8OS2/c1-28-14-13-15-29(2)43(28)64-63-51-35-21-8-7-20-34(35)49(61-51)59-47-31-17-4-3-16-30(31)45(57-47)56-46-32-18-5-6-19-33(32)48(58-46)60-50-36-26-27-39(55)44(65-40-24-11-9-22-37(40)53)42(36)52(63,62-50)66-41-25-12-10-23-38(41)54/h3-27,57H,1-2H3,(H,56,58,60,62)
• InChIKey: CSGSHNSHIOSVDJ-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 102.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.93
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene?

The IUPAC name of 30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene (CID 173071335) is 30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene.

What is the SMILES notation for 30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene?

The canonical SMILES for 30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene is Cc1cccc(C)c1ON1C2=NC(=Nc3[nH]c(c4ccccc34)N=C3N=C(/N=C4\NC1(Sc1ccccc1Cl)c1c4ccc(F)c1Sc1ccccc1Cl)c1ccccc13)c1ccccc12.

What is the InChIKey of 30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene?

The InChIKey is CSGSHNSHIOSVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33Cl2FN8OS2/c1-28-14-13-15-29(2)43(28)64-63-51-35-21-8-7-20-34(35)49(61-51)59-47-31-17-4-3-16-30(31)45(57-47)56-46-32-18-5-6-19-33(32)48(58-46)60-50-36-26-27-39(55)44(65-40-24-11-9-22-37(40)53)42(36)52(63,62-50)66-41-25-12-10-23-38(41)54/h3-27,57H,1-2H3,(H,56,58,60,62).

What are the key properties of 30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene?

30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene has a molecular weight of 939.93 g/mol, XLogP of 13.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 30,32-bis[(2-chlorophenyl)sulfanyl]-29-(2,6-dimethylphenoxy)-33-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,20,22,24,26,28(38),31(36),32,34-octadecaene is sourced from PubChem (CID 173071335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).