8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene

C64H58N2S — CID 169289554

About 8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene

8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene (PubChem CID 169289554) has the molecular formula C64H58N2S and a molecular weight of 893.29 g/mol. Its IUPAC name is 8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene.

Molecular Properties

• Compound Name: 8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene
• PubChem CID: 169289554
• Molecular Formula: C64H58N2S
• Molecular Weight: 893.29 g/mol
• Exact Mass: 892.47
• IUPAC Name: 8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene
• SMILES: [2H]c1c(-c2ccc3c4cccc5c6cc7c(cc6n(c3c2)c45)c2cc3sc4ccccc4c3c3c4ccc(-c5c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c5[2H])cc4n7c23)c([2H])c(C(C)(C)C)c([2H])c1C(C)(C)C
• InChI: InChI=1S/C64H58N2S/c1-61(2,3)39-24-37(25-40(30-39)62(4,5)6)35-20-22-43-44-17-15-18-45-48-32-54-49(33-53(48)65(59(44)45)51(43)28-35)50-34-56-57(47-16-13-14-19-55(47)67-56)58-46-23-21-36(29-52(46)66(54)60(50)58)38-26-41(63(7,8)9)31-42(27-38)64(10,11)12/h13-34H,1-12H3/i24D,25D,26D,27D,30D,31D
• InChIKey: CHYILXMYNRKVAY-MPDIFZCTSA-N
• XLogP: 18.88
• TPSA: 8.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.29
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene?

The IUPAC name of 8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene (CID 169289554) is 8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene.

What is the SMILES notation for 8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene?

The canonical SMILES for 8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene is [2H]c1c(-c2ccc3c4cccc5c6cc7c(cc6n(c3c2)c45)c2cc3sc4ccccc4c3c3c4ccc(-c5c([2H])c(C(C)(C)C)c([2H])c(C(C)(C)C)c5[2H])cc4n7c23)c([2H])c(C(C)(C)C)c([2H])c1C(C)(C)C.

What is the InChIKey of 8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene?

The InChIKey is CHYILXMYNRKVAY-MPDIFZCTSA-N. The full InChI is InChI=1S/C64H58N2S/c1-61(2,3)39-24-37(25-40(30-39)62(4,5)6)35-20-22-43-44-17-15-18-45-48-32-54-49(33-53(48)65(59(44)45)51(43)28-35)50-34-56-57(47-16-13-14-19-55(47)67-56)58-46-23-21-36(29-52(46)66(54)60(50)58)38-26-41(63(7,8)9)31-42(27-38)64(10,11)12/h13-34H,1-12H3/i24D,25D,26D,27D,30D,31D.

What are the key properties of 8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene?

8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene has a molecular weight of 893.29 g/mol, XLogP of 18.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,23-bis(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-35-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.028,36.029,34.016,39]nonatriaconta-1(37),2(19),3,6(11),7,9,12(39),13,15,17,21(26),22,24,27(38),28(36),29,31,33-octadecaene is sourced from PubChem (CID 169289554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).