10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene

C104H96O8 — CID 132526453

IUPAC10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene
SMILESCCCCOc1c(OCCCC)c2ccc3cc2c2cc(ccc12)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=3
InChIInChI=1S/C104H96O8/c1-9-17-57-105-97-81-49-41-73-33-25-26-35-75-43-51-83-91(67-75)93-69-77(45-53-85(93)101(109-61-21-13-5)99(83)107-59-19-11-3)37-29-30-39-79-47-55-87-95(71-79)96-72-80(48-56-88(96)104(112-64-24-16-8)103(87)111-63-23-15-7)40-32-31-38-78-46-54-86-94(70-78)92-68-76(44-52-84(92)100(108-60-20-12-4)102(86)110-62-22-14-6)36-28-27-34-74-42-50-82(90(66-74)89(81)65-73)98(97)106-58-18-10-2/h41-56,65-72H,9-24,57-64H2,1-8H3
InChIKeyRBALBZISDATWPB-UHFFFAOYSA-N
MW1473.90 g/mol
LogP19.96
Rot. Bonds32

About 10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene

10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene (PubChem CID 132526453) has the molecular formula C104H96O8 and a molecular weight of 1473.90 g/mol. Its IUPAC name is 10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene.

Molecular Properties

Compound Name10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene
PubChem CID132526453
Molecular FormulaC104H96O8
Molecular Weight1473.90 g/mol
Exact Mass1472.71
IUPAC Name10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene
SMILESCCCCOc1c(OCCCC)c2ccc3cc2c2cc(ccc12)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=3
InChIInChI=1S/C104H96O8/c1-9-17-57-105-97-81-49-41-73-33-25-26-35-75-43-51-83-91(67-75)93-69-77(45-53-85(93)101(109-61-21-13-5)99(83)107-59-19-11-3)37-29-30-39-79-47-55-87-95(71-79)96-72-80(48-56-88(96)104(112-64-24-16-8)103(87)111-63-23-15-7)40-32-31-38-78-46-54-86-94(70-78)92-68-76(44-52-84(92)100(108-60-20-12-4)102(86)110-62-22-14-6)36-28-27-34-74-42-50-82(90(66-74)89(81)65-73)98(97)106-58-18-10-2/h41-56,65-72H,9-24,57-64H2,1-8H3
InChIKeyRBALBZISDATWPB-UHFFFAOYSA-N
XLogP19.96
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001473.90
LogP ≤ 519.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene?
The IUPAC name of 10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene (CID 132526453) is 10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene.
What is the SMILES notation for 10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene?
The canonical SMILES for 10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene is CCCCOc1c(OCCCC)c2ccc3cc2c2cc(ccc12)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=c1ccc2c(OCCCC)c(OCCCC)c4ccc(cc4c2c1)=C=C=C=C=3.
What is the InChIKey of 10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene?
The InChIKey is RBALBZISDATWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H96O8/c1-9-17-57-105-97-81-49-41-73-33-25-26-35-75-43-51-83-91(67-75)93-69-77(45-53-85(93)101(109-61-21-13-5)99(83)107-59-19-11-3)37-29-30-39-79-47-55-87-95(71-79)96-72-80(48-56-88(96)104(112-64-24-16-8)103(87)111-63-23-15-7)40-32-31-38-78-46-54-86-94(70-78)92-68-76(44-52-84(92)100(108-60-20-12-4)102(86)110-62-22-14-6)36-28-27-34-74-42-50-82(90(66-74)89(81)65-73)98(97)106-58-18-10-2/h41-56,65-72H,9-24,57-64H2,1-8H3.
What are the key properties of 10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene?
10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene has a molecular weight of 1473.90 g/mol, XLogP of 19.96, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,24,25,38,39,52,53-octabutoxytridecacyclo[46.8.4.46,15.420,29.434,43.051,59.054,58.09,71.012,70.023,67.026,66.037,63.040,62]doheptaconta-1,2,3,4,5,7,9,11,13,15,16,17,18,19,21,23,25,27,29,30,31,32,33,35,37,39,41,43,44,45,46,47,49,51,53,55,57,59,61,63,65,67,69,71-tetratetracontaene is sourced from PubChem (CID 132526453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).