54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene

C80H74Br2O2 — CID 154827487

IUPAC54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene
SMILESCC(C)(C)c1cc2c(Br)c(Br)c3cc(C(C)(C)C)cc4c5c(c(c1)c2c34)C1OC5c2c1c1cc(C(C)(C)C)cc3c4cc5c(cc4c4cc(C(C)(C)C)cc2c4c13)c1cc(C(C)(C)C)cc2c3c(c4cc(C(C)(C)C)cc5c4c21)C1C=CC3O1
InChIInChI=1S/C80H74Br2O2/c1-75(2,3)35-21-45-41-33-43-44(34-42(41)46-22-36(76(4,5)6)26-50-60(46)59(45)49(25-35)65-57-19-20-58(83-57)66(50)65)48-24-38(78(10,11)12)28-52-62(48)61-47(43)23-37(77(7,8)9)27-51(61)67-68(52)74-70-54-30-40(80(16,17)18)32-56-64(54)63-53(69(70)73(67)84-74)29-39(79(13,14)15)31-55(63)71(81)72(56)82/h19-34,57-58,73-74H,1-18H3
InChIKeyOSRACZPQJVXSGB-UHFFFAOYSA-N
MW1227.28 g/mol
LogP24.20
Rot. Bonds

About 54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene

54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene (PubChem CID 154827487) has the molecular formula C80H74Br2O2 and a molecular weight of 1227.28 g/mol. Its IUPAC name is 54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene.

Molecular Properties

Compound Name54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene
PubChem CID154827487
Molecular FormulaC80H74Br2O2
Molecular Weight1227.28 g/mol
Exact Mass1224.41
IUPAC Name54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene
SMILESCC(C)(C)c1cc2c(Br)c(Br)c3cc(C(C)(C)C)cc4c5c(c(c1)c2c34)C1OC5c2c1c1cc(C(C)(C)C)cc3c4cc5c(cc4c4cc(C(C)(C)C)cc2c4c13)c1cc(C(C)(C)C)cc2c3c(c4cc(C(C)(C)C)cc5c4c21)C1C=CC3O1
InChIInChI=1S/C80H74Br2O2/c1-75(2,3)35-21-45-41-33-43-44(34-42(41)46-22-36(76(4,5)6)26-50-60(46)59(45)49(25-35)65-57-19-20-58(83-57)66(50)65)48-24-38(78(10,11)12)28-52-62(48)61-47(43)23-37(77(7,8)9)27-51(61)67-68(52)74-70-54-30-40(80(16,17)18)32-56-64(54)63-53(69(70)73(67)84-74)29-39(79(13,14)15)31-55(63)71(81)72(56)82/h19-34,57-58,73-74H,1-18H3
InChIKeyOSRACZPQJVXSGB-UHFFFAOYSA-N
XLogP24.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.28
LogP ≤ 524.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene with MolForge

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CID 87414373
11,25-Dibromo-14,14,28,28-tetrakis[4-(butoxymethyl)phenyl]heptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
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Frequently Asked Questions

What is the IUPAC name of 54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene?
The IUPAC name of 54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene (CID 154827487) is 54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene.
What is the SMILES notation for 54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene?
The canonical SMILES for 54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene is CC(C)(C)c1cc2c(Br)c(Br)c3cc(C(C)(C)C)cc4c5c(c(c1)c2c34)C1OC5c2c1c1cc(C(C)(C)C)cc3c4cc5c(cc4c4cc(C(C)(C)C)cc2c4c13)c1cc(C(C)(C)C)cc2c3c(c4cc(C(C)(C)C)cc5c4c21)C1C=CC3O1.
What is the InChIKey of 54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene?
The InChIKey is OSRACZPQJVXSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H74Br2O2/c1-75(2,3)35-21-45-41-33-43-44(34-42(41)46-22-36(76(4,5)6)26-50-60(46)59(45)49(25-35)65-57-19-20-58(83-57)66(50)65)48-24-38(78(10,11)12)28-52-62(48)61-47(43)23-37(77(7,8)9)27-51(61)67-68(52)74-70-54-30-40(80(16,17)18)32-56-64(54)63-53(69(70)73(67)84-74)29-39(79(13,14)15)31-55(63)71(81)72(56)82/h19-34,57-58,73-74H,1-18H3.
What are the key properties of 54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene?
54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene has a molecular weight of 1227.28 g/mol, XLogP of 24.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 54,55-dibromo-7,18,26,34,41,49-hexatert-butyl-53,58-dioxaheptadecacyclo[26.22.2.25,16.236,39.111,14.130,45.02,23.04,21.010,15.024,52.029,46.031,44.032,37.038,43.047,51.09,57.020,56]octapentaconta-1,3,5(57),6,8,10(15),12,16,18,20(56),21,23,25,27,29(46),31(44),32(37),33,35,38(43),39,41,47,49,51,54-hexacosaene is sourced from PubChem (CID 154827487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).