6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene

C80H117Br3O8 — CID 102212645

About 6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene

6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene (PubChem CID 102212645) has the molecular formula C80H117Br3O8 and a molecular weight of 1446.52 g/mol. Its IUPAC name is 6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene.

Molecular Properties

• Compound Name: 6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
• PubChem CID: 102212645
• Molecular Formula: C80H117Br3O8
• Molecular Weight: 1446.52 g/mol
• Exact Mass: 1442.63
• IUPAC Name: 6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
• SMILES: CCCCCCCCCCCC1c2cc3c4c(C)c2OCOc2c1cc1c(c2CBr)OCOc2c(cc5c(c2CBr)OCOc2c(cc(c(c2CBr)OCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC
• InChI: InChI=1S/C80H117Br3O8/c1-6-10-14-18-22-26-30-34-38-42-58-62-46-63-59(43-39-35-31-27-23-19-15-11-7-2)65-48-67-61(45-41-37-33-29-25-21-17-13-9-4)69-49-68-60(44-40-36-32-28-24-20-16-12-8-3)66-47-64(58)75-70(50-81)77(66)88-55-90-79(68)72(52-83)80(69)91-56-89-78(67)71(51-82)76(65)87-54-85-74(63)57(5)73(62)84-53-86-75/h46-49,58-61H,6-45,50-56H2,1-5H3
• InChIKey: YGYDPAYJLSBWKX-UHFFFAOYSA-N
• XLogP: 26.12
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1446.52
LogP ≤ 5	26.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?

The IUPAC name of 6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene (CID 102212645) is 6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene.

What is the SMILES notation for 6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?

The canonical SMILES for 6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene is CCCCCCCCCCCC1c2cc3c4c(C)c2OCOc2c1cc1c(c2CBr)OCOc2c(cc5c(c2CBr)OCOc2c(cc(c(c2CBr)OCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC.

What is the InChIKey of 6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?

The InChIKey is YGYDPAYJLSBWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H117Br3O8/c1-6-10-14-18-22-26-30-34-38-42-58-62-46-63-59(43-39-35-31-27-23-19-15-11-7-2)65-48-67-61(45-41-37-33-29-25-21-17-13-9-4)69-49-68-60(44-40-36-32-28-24-20-16-12-8-3)66-47-64(58)75-70(50-81)77(66)88-55-90-79(68)72(52-83)80(69)91-56-89-78(67)71(51-82)76(65)87-54-85-74(63)57(5)73(62)84-53-86-75/h46-49,58-61H,6-45,50-56H2,1-5H3.

What are the key properties of 6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?

6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene has a molecular weight of 1446.52 g/mol, XLogP of 26.12, 43 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene is sourced from PubChem (CID 102212645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).