4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene

C51H56Br6O10 — CID 139205654

IUPAC4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene
SMILESCOc1cc2c(OC)cc1Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OC)c(cc1OC)Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OCCBr)c(cc1OCCBr)C2
InChIInChI=1S/C51H56Br6O10/c1-58-42-24-34-19-38-28-50(66-15-9-56)40(30-48(38)64-13-7-54)21-41-31-49(65-14-8-55)39(29-51(41)67-16-10-57)20-35-25-43(59-2)33(23-45(35)61-4)18-37-27-46(62-11-5-52)36(26-47(37)63-12-6-53)17-32(42)22-44(34)60-3/h22-31H,5-21H2,1-4H3
InChIKeyFRCAVFIHMIJRDH-UHFFFAOYSA-N
MW1308.42 g/mol
LogP12.63
Rot. Bonds22

About 4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene

4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene (PubChem CID 139205654) has the molecular formula C51H56Br6O10 and a molecular weight of 1308.42 g/mol. Its IUPAC name is 4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene.

Molecular Properties

Compound Name4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene
PubChem CID139205654
Molecular FormulaC51H56Br6O10
Molecular Weight1308.42 g/mol
Exact Mass1301.90
IUPAC Name4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene
SMILESCOc1cc2c(OC)cc1Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OC)c(cc1OC)Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OCCBr)c(cc1OCCBr)C2
InChIInChI=1S/C51H56Br6O10/c1-58-42-24-34-19-38-28-50(66-15-9-56)40(30-48(38)64-13-7-54)21-41-31-49(65-14-8-55)39(29-51(41)67-16-10-57)20-35-25-43(59-2)33(23-45(35)61-4)18-37-27-46(62-11-5-52)36(26-47(37)63-12-6-53)17-32(42)22-44(34)60-3/h22-31H,5-21H2,1-4H3
InChIKeyFRCAVFIHMIJRDH-UHFFFAOYSA-N
XLogP12.63
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.42
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene with MolForge

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Related Compounds

5,12,19-tris(2-bromoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 52921450
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
4-[(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl)oxy]butan-1-ol
CID 71619932
4,9,14,19,24-pentamethoxy-26,28,30,32,34-pentakis(prop-2-ynoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13,15,18,20,23,26,28,30,32,34-pentadecaene
CID 177401720
4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
CID 56647445
4-[[6,12,18,24-tetramethoxy-10,16,22-tris(4-sulfonatobutoxy)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl]oxy]butane-1-sulfonate
CID 122222669
14,19,24,26,28,30,33,34-octamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13(31),14,16(30),18,20,23,26,28,32,34-pentadecaene-4,10-diol
CID 177419561
4,9,14,19,24,29,31,33,35,37,39,41-dodecaethoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene;molecular iodine
CID 139125685
triethyl-[3-[[9,14,19,24,26,28,30,32,34-nonakis[3-(triethylazaniumyl)propoxy]-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]propyl]azanium
CID 132502740
5,12,19-tris(2-azidoethoxy)-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 53254613
2-(2-bromoethoxy)-6-methoxy-4-prop-1-enylphenol
CID 162516156
5-[(Z)-2-[3-(2-bromoethoxy)-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 56935715

Frequently Asked Questions

What is the IUPAC name of 4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene?
The IUPAC name of 4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene (CID 139205654) is 4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene.
What is the SMILES notation for 4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene?
The canonical SMILES for 4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene is COc1cc2c(OC)cc1Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OC)c(cc1OC)Cc1cc(OCCBr)c(cc1OCCBr)Cc1cc(OCCBr)c(cc1OCCBr)C2.
What is the InChIKey of 4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene?
The InChIKey is FRCAVFIHMIJRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56Br6O10/c1-58-42-24-34-19-38-28-50(66-15-9-56)40(30-48(38)64-13-7-54)21-41-31-49(65-14-8-55)39(29-51(41)67-16-10-57)20-35-25-43(59-2)33(23-45(35)61-4)18-37-27-46(62-11-5-52)36(26-47(37)63-12-6-53)17-32(42)22-44(34)60-3/h22-31H,5-21H2,1-4H3.
What are the key properties of 4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene?
4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene has a molecular weight of 1308.42 g/mol, XLogP of 12.63, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,19,28,32,34-hexakis(2-bromoethoxy)-14,24,26,30-tetramethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18,20,23(27),24,28,30,32-pentadecaene is sourced from PubChem (CID 139205654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).