6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene

C52H60Br4O8 — CID 11182400

IUPAC6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
SMILESCCCCCC1c2cc3c4c(Br)c2OCOc2c1cc1c(c2Br)OCOc2c(cc5c(c2Br)OCOc2c(cc(c(c2Br)OCO4)C3CCCCC)C5CCCCC)C1CCCCC
InChIInChI=1S/C52H60Br4O8/c1-5-9-13-17-29-33-21-35-30(18-14-10-6-2)37-23-39-32(20-16-12-8-4)40-24-38-31(19-15-11-7-3)36-22-34(29)46-42(54)48(36)60-27-62-50(38)44(56)52(40)64-28-63-51(39)43(55)49(37)61-26-59-47(35)41(53)45(33)57-25-58-46/h21-24,29-32H,5-20,25-28H2,1-4H3
InChIKeyZZHRJIKQCYFIPX-UHFFFAOYSA-N
MW1132.66 g/mol
LogP16.81
Rot. Bonds16

About 6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene

6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene (PubChem CID 11182400) has the molecular formula C52H60Br4O8 and a molecular weight of 1132.66 g/mol. Its IUPAC name is 6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene.

Molecular Properties

Compound Name6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
PubChem CID11182400
Molecular FormulaC52H60Br4O8
Molecular Weight1132.66 g/mol
Exact Mass1128.10
IUPAC Name6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
SMILESCCCCCC1c2cc3c4c(Br)c2OCOc2c1cc1c(c2Br)OCOc2c(cc5c(c2Br)OCOc2c(cc(c(c2Br)OCO4)C3CCCCC)C5CCCCC)C1CCCCC
InChIInChI=1S/C52H60Br4O8/c1-5-9-13-17-29-33-21-35-30(18-14-10-6-2)37-23-39-32(20-16-12-8-4)40-24-38-31(19-15-11-7-3)36-22-34(29)46-42(54)48(36)60-27-62-50(38)44(56)52(40)64-28-63-51(39)43(55)49(37)61-26-59-47(35)41(53)45(33)57-25-58-46/h21-24,29-32H,5-20,25-28H2,1-4H3
InChIKeyZZHRJIKQCYFIPX-UHFFFAOYSA-N
XLogP16.81
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.66
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?
The IUPAC name of 6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene (CID 11182400) is 6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene.
What is the SMILES notation for 6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?
The canonical SMILES for 6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene is CCCCCC1c2cc3c4c(Br)c2OCOc2c1cc1c(c2Br)OCOc2c(cc5c(c2Br)OCOc2c(cc(c(c2Br)OCO4)C3CCCCC)C5CCCCC)C1CCCCC.
What is the InChIKey of 6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?
The InChIKey is ZZHRJIKQCYFIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60Br4O8/c1-5-9-13-17-29-33-21-35-30(18-14-10-6-2)37-23-39-32(20-16-12-8-4)40-24-38-31(19-15-11-7-3)36-22-34(29)46-42(54)48(36)60-27-62-50(38)44(56)52(40)64-28-63-51(39)43(55)49(37)61-26-59-47(35)41(53)45(33)57-25-58-46/h21-24,29-32H,5-20,25-28H2,1-4H3.
What are the key properties of 6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene?
6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene has a molecular weight of 1132.66 g/mol, XLogP of 16.81, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12,18,39-tetrabromo-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(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene is sourced from PubChem (CID 11182400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).