tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane

C141H151N15O8S2 — CID 157255682

About tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane

tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane (PubChem CID 157255682) has the molecular formula C141H151N15O8S2 and a molecular weight of 2247.99 g/mol. Its IUPAC name is tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane.

Molecular Properties

• Compound Name: tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane
• PubChem CID: 157255682
• Molecular Formula: C141H151N15O8S2
• Molecular Weight: 2247.99 g/mol
• Exact Mass: 2246.13
• IUPAC Name: tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane
• SMILES: C.C.CC(C)(C)S(=O)(=O)OS(=O)(=O)C(C)(C)C.CC(C)c1cccc(C(C)C)c1-c1cnc2c3ccc(O)cc3c3ncccc3n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3ccc(O)cc3c3ncccc3n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3ccc(Oc4ccc5c(c4)c4ncccc4n4c(-c6c(C(C)C)cccc6C(C)C)cnc54)cc3c3ncccc3n12.Cc1ccc2c(c1)c1ncccc1n1c(-c3c(C(C)C)cccc3C(C)C)cnc21
• InChI: InChI=1S/C52H48N6O.C27H27N3.2C26H25N3O.C8H18O5S2.2CH4/c1-29(2)35-13-9-14-36(30(3)4)47(35)45-27-55-51-39-21-19-33(25-41(39)49-43(57(45)51)17-11-23-53-49)59-34-20-22-40-42(26-34)50-44(18-12-24-54-50)58-46(28-56-52(40)58)48-37(31(5)6)15-10-16-38(48)32(7)8;1-16(2)19-8-6-9-20(17(3)4)25(19)24-15-29-27-21-12-11-18(5)14-22(21)26-23(30(24)27)10-7-13-28-26;2*1-15(2)18-7-5-8-19(16(3)4)24(18)23-14-28-26-20-11-10-17(30)13-21(20)25-22(29(23)26)9-6-12-27-25;1-7(2,3)14(9,10)13-15(11,12)8(4,5)6;;/h9-32H,1-8H3;6-17H,1-5H3;2*5-16,30H,1-4H3;1-6H3;2*1H4
• InChIKey: AWWDQSHYZLSGSY-UHFFFAOYSA-N
• XLogP: 37.10
• TPSA: 278.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2247.99
LogP ≤ 5	37.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane?

The IUPAC name of tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane (CID 157255682) is tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane.

What is the SMILES notation for tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane?

The canonical SMILES for tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane is C.C.CC(C)(C)S(=O)(=O)OS(=O)(=O)C(C)(C)C.CC(C)c1cccc(C(C)C)c1-c1cnc2c3ccc(O)cc3c3ncccc3n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3ccc(O)cc3c3ncccc3n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3ccc(Oc4ccc5c(c4)c4ncccc4n4c(-c6c(C(C)C)cccc6C(C)C)cnc54)cc3c3ncccc3n12.Cc1ccc2c(c1)c1ncccc1n1c(-c3c(C(C)C)cccc3C(C)C)cnc21.

What is the InChIKey of tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane?

The InChIKey is AWWDQSHYZLSGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N6O.C27H27N3.2C26H25N3O.C8H18O5S2.2CH4/c1-29(2)35-13-9-14-36(30(3)4)47(35)45-27-55-51-39-21-19-33(25-41(39)49-43(57(45)51)17-11-23-53-49)59-34-20-22-40-42(26-34)50-44(18-12-24-54-50)58-46(28-56-52(40)58)48-37(31(5)6)15-10-16-38(48)32(7)8;1-16(2)19-8-6-9-20(17(3)4)25(19)24-15-29-27-21-12-11-18(5)14-22(21)26-23(30(24)27)10-7-13-28-26;2*1-15(2)18-7-5-8-19(16(3)4)24(18)23-14-28-26-20-11-10-17(30)13-21(20)25-22(29(23)26)9-6-12-27-25;1-7(2,3)14(9,10)13-15(11,12)8(4,5)6;;/h9-32H,1-8H3;6-17H,1-5H3;2*5-16,30H,1-4H3;1-6H3;2*1H4.

What are the key properties of tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane?

tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane has a molecular weight of 2247.99 g/mol, XLogP of 37.10, 19 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butylsulfonyl 2-methylpropane-2-sulfonate;3-[2,6-di(propan-2-yl)phenyl]-10-[[3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-yl]oxy]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;3-[2,6-di(propan-2-yl)phenyl]-10-methyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene;bis(3-[2,6-di(propan-2-yl)phenyl]-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-10-ol);methane is sourced from PubChem (CID 157255682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).