15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene

C100H153BrN8O2 — CID 135528611

About 15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene

15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135528611) has the molecular formula C100H153BrN8O2 and a molecular weight of 1579.28 g/mol. Its IUPAC name is 15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 135528611
• Molecular Formula: C100H153BrN8O2
• Molecular Weight: 1579.28 g/mol
• Exact Mass: 1577.13
• IUPAC Name: 15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: CCCCCCCCCCc1ccc(CCCCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c41)-c1c(OCCCC)cc(Br)c(OCCCC)c1-3)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c21
• InChI: InChI=1S/C100H153BrN8O2/c1-9-17-25-31-37-43-49-55-61-76-67-68-77(62-56-50-44-38-32-26-18-10-2)85-84(76)93-102-94(85)104-96-87-79(64-58-52-46-40-34-28-20-12-4)70-72-81(66-60-54-48-42-36-30-22-14-6)89(87)98(106-96)108-100-91-90(83(110-73-23-15-7)75-82(101)92(91)111-74-24-16-8)99(109-100)107-97-88-80(65-59-53-47-41-35-29-21-13-5)71-69-78(86(88)95(103-93)105-97)63-57-51-45-39-33-27-19-11-3/h67-72,75H,9-66,73-74H2,1-8H3,(H2,102,103,104,105,106,107,108,109)
• InChIKey: ACELLFJIWRMNSU-UHFFFAOYSA-N
• XLogP: 32.09
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 62
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1579.28
LogP ≤ 5	32.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 135528611) is 15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene is CCCCCCCCCCc1ccc(CCCCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c41)-c1c(OCCCC)cc(Br)c(OCCCC)c1-3)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c21.

What is the InChIKey of 15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is ACELLFJIWRMNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H153BrN8O2/c1-9-17-25-31-37-43-49-55-61-76-67-68-77(62-56-50-44-38-32-26-18-10-2)85-84(76)93-102-94(85)104-96-87-79(64-58-52-46-40-34-28-20-12-4)70-72-81(66-60-54-48-42-36-30-22-14-6)89(87)98(106-96)108-100-91-90(83(110-73-23-15-7)75-82(101)92(91)111-74-24-16-8)99(109-100)107-97-88-80(65-59-53-47-41-35-29-21-13-5)71-69-78(86(88)95(103-93)105-97)63-57-51-45-39-33-27-19-11-3/h67-72,75H,9-66,73-74H2,1-8H3,(H2,102,103,104,105,106,107,108,109).

What are the key properties of 15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene?

15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1579.28 g/mol, XLogP of 32.09, 62 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-bromo-14,17-dibutoxy-5,8,23,26,32,35-hexakis-decyl-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),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135528611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).