5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C48H46Br4N8 — CID 137303804

About 5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 137303804) has the molecular formula C48H46Br4N8 and a molecular weight of 1054.57 g/mol. Its IUPAC name is 5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• PubChem CID: 137303804
• Molecular Formula: C48H46Br4N8
• Molecular Weight: 1054.57 g/mol
• Exact Mass: 1050.06
• IUPAC Name: 5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
• SMILES: CC(C)(C)c1cc(Br)c2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(C(C)(C)C)cc(Br)c41)-c1c(Br)cc(C(C)(C)C)cc1-3)c1cc(C(C)(C)C)cc(Br)c21
• InChI: InChI=1S/C48H46Br4N8/c1-45(2,3)21-13-25-33(29(49)17-21)41-55-37(25)53-38-26-14-22(46(4,5)6)18-30(50)34(26)43(56-38)60-44-36-28(16-24(20-32(36)52)48(10,11)12)40(58-44)54-39-27-15-23(47(7,8)9)19-31(51)35(27)42(57-39)59-41/h13-20H,1-12H3,(H2,53,54,55,56,57,58,59,60)
• InChIKey: XOYUEDYLPMYHSG-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.57
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The IUPAC name of 5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 137303804) is 5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for 5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for 5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is CC(C)(C)c1cc(Br)c2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(C(C)(C)C)cc(Br)c41)-c1c(Br)cc(C(C)(C)C)cc1-3)c1cc(C(C)(C)C)cc(Br)c21.

What is the InChIKey of 5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

The InChIKey is XOYUEDYLPMYHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46Br4N8/c1-45(2,3)21-13-25-33(29(49)17-21)41-55-37(25)53-38-26-14-22(46(4,5)6)18-30(50)34(26)43(56-38)60-44-36-28(16-24(20-32(36)52)48(10,11)12)40(58-44)54-39-27-15-23(47(7,8)9)19-31(51)35(27)42(57-39)59-41/h13-20H,1-12H3,(H2,53,54,55,56,57,58,59,60).

What are the key properties of 5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?

5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 1054.57 g/mol, XLogP of 15.11, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17,23,35-tetrabromo-7,15,25,33-tetratert-butyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 137303804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).