[12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate

C50H55Br3O10 — CID 23241957

About [12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate

[12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate (PubChem CID 23241957) has the molecular formula C50H55Br3O10 and a molecular weight of 1055.69 g/mol. Its IUPAC name is [12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate
• PubChem CID: 23241957
• Molecular Formula: C50H55Br3O10
• Molecular Weight: 1055.69 g/mol
• Exact Mass: 1052.13
• IUPAC Name: [12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate
• SMILES: CCCC1c2cc3c4c(CBr)c2OCOc2c1cc1c(c2CBr)OCOc2c(cc5c(c2COC(C)=O)OCOc2c(cc(c(c2CBr)OCO4)C3CCC)C5CCC)C1CCC
• InChI: InChI=1S/C50H55Br3O10/c1-6-10-27-31-14-32-28(11-7-2)34-16-36-30(13-9-4)38-17-37-29(12-8-3)35-15-33(27)45-40(19-52)47(35)60-24-62-49(37)42(21-55-26(5)54)50(38)63-25-61-48(36)41(20-53)46(34)59-23-57-44(32)39(18-51)43(31)56-22-58-45/h14-17,27-30H,6-13,18-25H2,1-5H3
• InChIKey: KCGZGCXUCMTDJW-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.69
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate?

The IUPAC name of [12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate (CID 23241957) is [12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate.

What is the SMILES notation for [12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate?

The canonical SMILES for [12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate is CCCC1c2cc3c4c(CBr)c2OCOc2c1cc1c(c2CBr)OCOc2c(cc5c(c2COC(C)=O)OCOc2c(cc(c(c2CBr)OCO4)C3CCC)C5CCC)C1CCC.

What is the InChIKey of [12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate?

The InChIKey is KCGZGCXUCMTDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55Br3O10/c1-6-10-27-31-14-32-28(11-7-2)34-16-36-30(13-9-4)38-17-37-29(12-8-3)35-15-33(27)45-40(19-52)47(35)60-24-62-49(37)42(21-55-26(5)54)50(38)63-25-61-48(36)41(20-53)46(34)59-23-57-44(32)39(18-51)43(31)56-22-58-45/h14-17,27-30H,6-13,18-25H2,1-5H3.

What are the key properties of [12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate?

[12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate has a molecular weight of 1055.69 g/mol, XLogP of 13.39, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [12,18,39-tris(bromomethyl)-25,29,33,37-tetrapropyl-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)-dodecaen-6-yl]methyl acetate is sourced from PubChem (CID 23241957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).