6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene

C102H126F12O6 — CID 101373436

IUPAC6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
SMILESCCCCCCCCCCOc1c(F)c2c3c(F)c(OCCCCCCCCCC)c(F)c4c5c(F)c(OCCCCCCCCCC)c(F)c6c7c(F)c(OCCCCCCCCCC)c(F)c8c9c(F)c(OCCCCCCCCCC)c(F)c%10c%11c(F)c(OCCCCCCCCCC)c(F)c%12c(c1F)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C102H126F12O6/c1-7-13-19-25-31-37-43-49-55-115-97-85(103)73-67-61-62-64-66-65-63(61)69-76(74(67)86(97)104)88(106)99(117-57-51-45-39-33-27-21-15-9-3)90(108)78(69)80-71(65)82(94(112)101(92(80)110)119-59-53-47-41-35-29-23-17-11-5)84-72(66)83(95(113)102(96(84)114)120-60-54-48-42-36-30-24-18-12-6)81-70(64)79(91(109)100(93(81)111)118-58-52-46-40-34-28-22-16-10-4)77-68(62)75(73)87(105)98(89(77)107)116-56-50-44-38-32-26-20-14-8-2/h7-60H2,1-6H3
InChIKeyMTAMGRNGPKDKGU-UHFFFAOYSA-N
MW1676.10 g/mol
LogP34.94
Rot. Bonds60

About 6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene

6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene (PubChem CID 101373436) has the molecular formula C102H126F12O6 and a molecular weight of 1676.10 g/mol. Its IUPAC name is 6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene.

Molecular Properties

Compound Name6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
PubChem CID101373436
Molecular FormulaC102H126F12O6
Molecular Weight1676.10 g/mol
Exact Mass1674.94
IUPAC Name6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
SMILESCCCCCCCCCCOc1c(F)c2c3c(F)c(OCCCCCCCCCC)c(F)c4c5c(F)c(OCCCCCCCCCC)c(F)c6c7c(F)c(OCCCCCCCCCC)c(F)c8c9c(F)c(OCCCCCCCCCC)c(F)c%10c%11c(F)c(OCCCCCCCCCC)c(F)c%12c(c1F)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C102H126F12O6/c1-7-13-19-25-31-37-43-49-55-115-97-85(103)73-67-61-62-64-66-65-63(61)69-76(74(67)86(97)104)88(106)99(117-57-51-45-39-33-27-21-15-9-3)90(108)78(69)80-71(65)82(94(112)101(92(80)110)119-59-53-47-41-35-29-23-17-11-5)84-72(66)83(95(113)102(96(84)114)120-60-54-48-42-36-30-24-18-12-6)81-70(64)79(91(109)100(93(81)111)118-58-52-46-40-34-28-22-16-10-4)77-68(62)75(73)87(105)98(89(77)107)116-56-50-44-38-32-26-20-14-8-2/h7-60H2,1-6H3
InChIKeyMTAMGRNGPKDKGU-UHFFFAOYSA-N
XLogP34.94
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001676.10
LogP ≤ 534.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene with MolForge

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Related Compounds

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sodium 4-dodecoxy-2,3,5,6-tetrafluorobenzenesulfonate
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2,3,5-trifluoro-4-hexoxyaniline
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1,8-difluoro-2-hexoxy-7-nonoxyphenanthrene
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Frequently Asked Questions

What is the IUPAC name of 6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene?
The IUPAC name of 6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene (CID 101373436) is 6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene.
What is the SMILES notation for 6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene?
The canonical SMILES for 6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene is CCCCCCCCCCOc1c(F)c2c3c(F)c(OCCCCCCCCCC)c(F)c4c5c(F)c(OCCCCCCCCCC)c(F)c6c7c(F)c(OCCCCCCCCCC)c(F)c8c9c(F)c(OCCCCCCCCCC)c(F)c%10c%11c(F)c(OCCCCCCCCCC)c(F)c%12c(c1F)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11.
What is the InChIKey of 6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene?
The InChIKey is MTAMGRNGPKDKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H126F12O6/c1-7-13-19-25-31-37-43-49-55-115-97-85(103)73-67-61-62-64-66-65-63(61)69-76(74(67)86(97)104)88(106)99(117-57-51-45-39-33-27-21-15-9-3)90(108)78(69)80-71(65)82(94(112)101(92(80)110)119-59-53-47-41-35-29-23-17-11-5)84-72(66)83(95(113)102(96(84)114)120-60-54-48-42-36-30-24-18-12-6)81-70(64)79(91(109)100(93(81)111)118-58-52-46-40-34-28-22-16-10-4)77-68(62)75(73)87(105)98(89(77)107)116-56-50-44-38-32-26-20-14-8-2/h7-60H2,1-6H3.
What are the key properties of 6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene?
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene has a molecular weight of 1676.10 g/mol, XLogP of 34.94, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene is sourced from PubChem (CID 101373436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).