[12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol

C48H54Br2O10 — CID 23241959

About [12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol

[12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol (PubChem CID 23241959) has the molecular formula C48H54Br2O10 and a molecular weight of 950.76 g/mol. Its IUPAC name is [12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol.

Molecular Properties

• Compound Name: [12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol
• PubChem CID: 23241959
• Molecular Formula: C48H54Br2O10
• Molecular Weight: 950.76 g/mol
• Exact Mass: 948.21
• IUPAC Name: [12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol
• SMILES: CCCC1c2cc3c4c(CO)c2OCOc2c1cc1c(c2CBr)OCOc2c(cc5c(c2CO)OCOc2c(cc(c(c2CBr)OCO4)C3CCC)C5CCC)C1CCC
• InChI: InChI=1S/C48H54Br2O10/c1-5-9-25-29-13-30-26(10-6-2)35-16-36-28(12-8-4)32-14-31-27(11-7-3)34-15-33(25)45-39(19-51)46(34)58-23-55-43(31)38(18-50)44(32)56-24-60-48(36)40(20-52)47(35)59-22-54-42(30)37(17-49)41(29)53-21-57-45/h13-16,25-28,51-52H,5-12,17-24H2,1-4H3
• InChIKey: AAWKZOATUGKSGR-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.76
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	2
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 [12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol?

The IUPAC name of [12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol (CID 23241959) is [12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol.

What is the SMILES notation for [12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol?

The canonical SMILES for [12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol is CCCC1c2cc3c4c(CO)c2OCOc2c1cc1c(c2CBr)OCOc2c(cc5c(c2CO)OCOc2c(cc(c(c2CBr)OCO4)C3CCC)C5CCC)C1CCC.

What is the InChIKey of [12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol?

The InChIKey is AAWKZOATUGKSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54Br2O10/c1-5-9-25-29-13-30-26(10-6-2)35-16-36-28(12-8-4)32-14-31-27(11-7-3)34-15-33(25)45-39(19-51)46(34)58-23-55-43(31)38(18-50)44(32)56-24-60-48(36)40(20-52)47(35)59-22-54-42(30)37(17-49)41(29)53-21-57-45/h13-16,25-28,51-52H,5-12,17-24H2,1-4H3.

What are the key properties of [12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol?

[12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol has a molecular weight of 950.76 g/mol, XLogP of 11.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [12,39-bis(bromomethyl)-18-(hydroxymethyl)-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]methanol is sourced from PubChem (CID 23241959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).