4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene

C58H60Br8O8 — CID 138978352

IUPAC4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene
SMILESBrCCOc1cc2c(OCCBr)cc1Cc1ccc(cc1)Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OCCBr)c(cc1OCCBr)Cc1ccc(cc1)Cc1cc(OCCBr)c(cc1OCCBr)C2
InChIInChI=1S/C58H60Br8O8/c59-9-17-67-51-35-47-29-49-37-53(69-19-11-61)45(33-57(49)73-23-15-65)27-41-5-7-42(8-6-41)28-46-34-58(74-24-16-66)50(38-54(46)70-20-12-62)30-48-36-52(68-18-10-60)44(32-56(48)72-22-14-64)26-40-2-1-39(3-4-40)25-43(51)31-55(47)71-21-13-63/h1-8,31-38H,9-30H2
InChIKeyWVKPVBRXWCHINY-UHFFFAOYSA-N
MW1524.34 g/mol
LogP15.73
Rot. Bonds24

About 4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene

4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene (PubChem CID 138978352) has the molecular formula C58H60Br8O8 and a molecular weight of 1524.34 g/mol. Its IUPAC name is 4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene.

Molecular Properties

Compound Name4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene
PubChem CID138978352
Molecular FormulaC58H60Br8O8
Molecular Weight1524.34 g/mol
Exact Mass1515.78
IUPAC Name4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene
SMILESBrCCOc1cc2c(OCCBr)cc1Cc1ccc(cc1)Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OCCBr)c(cc1OCCBr)Cc1ccc(cc1)Cc1cc(OCCBr)c(cc1OCCBr)C2
InChIInChI=1S/C58H60Br8O8/c59-9-17-67-51-35-47-29-49-37-53(69-19-11-61)45(33-57(49)73-23-15-65)27-41-5-7-42(8-6-41)28-46-34-58(74-24-16-66)50(38-54(46)70-20-12-62)30-48-36-52(68-18-10-60)44(32-56(48)72-22-14-64)26-40-2-1-39(3-4-40)25-43(51)31-55(47)71-21-13-63/h1-8,31-38H,9-30H2
InChIKeyWVKPVBRXWCHINY-UHFFFAOYSA-N
XLogP15.73
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001524.34
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene?
The IUPAC name of 4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene (CID 138978352) is 4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene.
What is the SMILES notation for 4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene?
The canonical SMILES for 4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene is BrCCOc1cc2c(OCCBr)cc1Cc1ccc(cc1)Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OCCBr)c(cc1OCCBr)Cc1ccc(cc1)Cc1cc(OCCBr)c(cc1OCCBr)C2.
What is the InChIKey of 4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene?
The InChIKey is WVKPVBRXWCHINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60Br8O8/c59-9-17-67-51-35-47-29-49-37-53(69-19-11-61)45(33-57(49)73-23-15-65)27-41-5-7-42(8-6-41)28-46-34-58(74-24-16-66)50(38-54(46)70-20-12-62)30-48-36-52(68-18-10-60)44(32-56(48)72-22-14-64)26-40-2-1-39(3-4-40)25-43(51)31-55(47)71-21-13-63/h1-8,31-38H,9-30H2.
What are the key properties of 4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene?
4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene has a molecular weight of 1524.34 g/mol, XLogP of 15.73, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,19,24,33,35,39,41-octakis(2-bromoethoxy)heptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8,10,13(38),14,16(37),18(36),19,21(35),23,25,28,31,33,39-octadecaene is sourced from PubChem (CID 138978352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).