5,6,7,8,14,15,16,38-octakis-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

C112H178N8 — CID 139950974

About 5,6,7,8,14,15,16,38-octakis-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

5,6,7,8,14,15,16,38-octakis-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 139950974) has the molecular formula C112H178N8 and a molecular weight of 1636.71 g/mol. Its IUPAC name is 5,6,7,8,14,15,16,38-octakis-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: 5,6,7,8,14,15,16,38-octakis-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: 139950974
• Molecular Formula: C112H178N8
• Molecular Weight: 1636.71 g/mol
• Exact Mass: 1635.42
• IUPAC Name: 5,6,7,8,14,15,16,38-octakis-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: CCCCCCCCCCc1cc2c(c(CCCCCCCCCC)c1CCCCCCCCCC)-c1nc-2nc2c3ccccc3c(nc3nc(nc4[nH]c(n1)c1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c41)-c1ccccc1-3)n2CCCCCCCCCC
• InChI: InChI=1S/C112H178N8/c1-9-17-25-33-41-49-57-65-77-90-89-101-102(94(81-69-61-53-45-37-29-21-13-5)91(90)78-66-58-50-42-34-26-18-10-2)108-115-107(101)119-112-100-87-75-74-86-99(100)111(120(112)88-76-64-56-48-40-32-24-16-8)118-106-98-85-73-72-84-97(98)105(113-106)114-109-103-95(82-70-62-54-46-38-30-22-14-6)92(79-67-59-51-43-35-27-19-11-3)93(80-68-60-52-44-36-28-20-12-4)96(104(103)110(116-108)117-109)83-71-63-55-47-39-31-23-15-7/h72-75,84-87,89H,9-71,76-83,88H2,1-8H3,(H,113,114,115,116,117,118,119)
• InChIKey: XWEIWGDLRKTTNQ-UHFFFAOYSA-N
• XLogP: 36.27
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 72
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1636.71
LogP ≤ 5	36.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,14,15,16,38-octakis-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 5,6,7,8,14,15,16,38-octakis-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 139950974) is 5,6,7,8,14,15,16,38-octakis-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 5,6,7,8,14,15,16,38-octakis-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 5,6,7,8,14,15,16,38-octakis-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 CCCCCCCCCCc1cc2c(c(CCCCCCCCCC)c1CCCCCCCCCC)-c1nc-2nc2c3ccccc3c(nc3nc(nc4[nH]c(n1)c1c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c(CCCCCCCCCC)c41)-c1ccccc1-3)n2CCCCCCCCCC.

What is the InChIKey of 5,6,7,8,14,15,16,38-octakis-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 XWEIWGDLRKTTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H178N8/c1-9-17-25-33-41-49-57-65-77-90-89-101-102(94(81-69-61-53-45-37-29-21-13-5)91(90)78-66-58-50-42-34-26-18-10-2)108-115-107(101)119-112-100-87-75-74-86-99(100)111(120(112)88-76-64-56-48-40-32-24-16-8)118-106-98-85-73-72-84-97(98)105(113-106)114-109-103-95(82-70-62-54-46-38-30-22-14-6)92(79-67-59-51-43-35-27-19-11-3)93(80-68-60-52-44-36-28-20-12-4)96(104(103)110(116-108)117-109)83-71-63-55-47-39-31-23-15-7/h72-75,84-87,89H,9-71,76-83,88H2,1-8H3,(H,113,114,115,116,117,118,119).

What are the key properties of 5,6,7,8,14,15,16,38-octakis-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?

5,6,7,8,14,15,16,38-octakis-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 1636.71 g/mol, XLogP of 36.27, 72 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7,8,14,15,16,38-octakis-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 139950974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).