6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene

C56H70Br2O8 — CID 102594056

About 6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene

6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene (PubChem CID 102594056) has the molecular formula C56H70Br2O8 and a molecular weight of 1030.98 g/mol. Its IUPAC name is 6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene.

Molecular Properties

• Compound Name: 6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene
• PubChem CID: 102594056
• Molecular Formula: C56H70Br2O8
• Molecular Weight: 1030.98 g/mol
• Exact Mass: 1028.34
• IUPAC Name: 6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene
• SMILES: CCCCCC1c2cc3c4c(C)c2OCOc2c1cc1c(c2C)OCOc2c(cc5c(c2CBr)OCOc2c(cc(c(c2CBr)OCO4)C3CCCCC)C5CCCCC)C1CCCCC
• InChI: InChI=1S/C56H70Br2O8/c1-7-11-15-19-35-39-23-41-36(20-16-12-8-2)43-25-45-38(22-18-14-10-4)46-26-44-37(21-17-13-9-3)42-24-40(35)50-34(6)52(42)62-31-64-54(44)48(28-58)56(46)66-32-65-55(45)47(27-57)53(43)63-30-61-51(41)33(5)49(39)59-29-60-50/h23-26,35-38H,7-22,27-32H2,1-6H3
• InChIKey: CVCIGADYCJZGDJ-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.98
LogP ≤ 5	16.17
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-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene?

The IUPAC name of 6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene (CID 102594056) is 6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene.

What is the SMILES notation for 6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene?

The canonical SMILES for 6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene is CCCCCC1c2cc3c4c(C)c2OCOc2c1cc1c(c2C)OCOc2c(cc5c(c2CBr)OCOc2c(cc(c(c2CBr)OCO4)C3CCCCC)C5CCCCC)C1CCCCC.

What is the InChIKey of 6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene?

The InChIKey is CVCIGADYCJZGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70Br2O8/c1-7-11-15-19-35-39-23-41-36(20-16-12-8-2)43-25-45-38(22-18-14-10-4)46-26-44-37(21-17-13-9-3)42-24-40(35)50-34(6)52(42)62-31-64-54(44)48(28-58)56(46)66-32-65-55(45)47(27-57)53(43)63-30-61-51(41)33(5)49(39)59-29-60-50/h23-26,35-38H,7-22,27-32H2,1-6H3.

What are the key properties of 6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene?

6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene has a molecular weight of 1030.98 g/mol, XLogP of 16.17, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-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(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene is sourced from PubChem (CID 102594056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).