9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene

C60H60F6O6 — CID 102424672

IUPAC9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene
SMILESCCCCOc1c(OCCCC)c2c3cc(F)c(F)cc3c3c(OCCCC)c(OCCCC)c4c5cc(F)c(F)cc5c5c(OCCCC)c(OCCCC)c6c7cc(F)c(F)cc7c1c1c2c3c4c5c61
InChIInChI=1S/C60H60F6O6/c1-7-13-19-67-55-43-31-25-37(61)38(62)26-32(31)45-51-49(43)50-44(56(55)68-20-14-8-2)33-27-39(63)40(64)28-34(33)46-52(50)54-48(60(72-24-18-12-6)58(46)70-22-16-10-4)36-30-42(66)41(65)29-35(36)47(53(51)54)59(71-23-17-11-5)57(45)69-21-15-9-3/h25-30H,7-24H2,1-6H3
InChIKeyAQMYLDIDERQHPS-UHFFFAOYSA-N
MW991.12 g/mol
LogP18.29
Rot. Bonds24

About 9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene

9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene (PubChem CID 102424672) has the molecular formula C60H60F6O6 and a molecular weight of 991.12 g/mol. Its IUPAC name is 9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene.

Molecular Properties

Compound Name9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene
PubChem CID102424672
Molecular FormulaC60H60F6O6
Molecular Weight991.12 g/mol
Exact Mass990.43
IUPAC Name9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene
SMILESCCCCOc1c(OCCCC)c2c3cc(F)c(F)cc3c3c(OCCCC)c(OCCCC)c4c5cc(F)c(F)cc5c5c(OCCCC)c(OCCCC)c6c7cc(F)c(F)cc7c1c1c2c3c4c5c61
InChIInChI=1S/C60H60F6O6/c1-7-13-19-67-55-43-31-25-37(61)38(62)26-32(31)45-51-49(43)50-44(56(55)68-20-14-8-2)33-27-39(63)40(64)28-34(33)46-52(50)54-48(60(72-24-18-12-6)58(46)70-22-16-10-4)36-30-42(66)41(65)29-35(36)47(53(51)54)59(71-23-17-11-5)57(45)69-21-15-9-3/h25-30H,7-24H2,1-6H3
InChIKeyAQMYLDIDERQHPS-UHFFFAOYSA-N
XLogP18.29
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.12
LogP ≤ 518.29
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 9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene?
The IUPAC name of 9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene (CID 102424672) is 9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene.
What is the SMILES notation for 9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene?
The canonical SMILES for 9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene is CCCCOc1c(OCCCC)c2c3cc(F)c(F)cc3c3c(OCCCC)c(OCCCC)c4c5cc(F)c(F)cc5c5c(OCCCC)c(OCCCC)c6c7cc(F)c(F)cc7c1c1c2c3c4c5c61.
What is the InChIKey of 9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene?
The InChIKey is AQMYLDIDERQHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60F6O6/c1-7-13-19-67-55-43-31-25-37(61)38(62)26-32(31)45-51-49(43)50-44(56(55)68-20-14-8-2)33-27-39(63)40(64)28-34(33)46-52(50)54-48(60(72-24-18-12-6)58(46)70-22-16-10-4)36-30-42(66)41(65)29-35(36)47(53(51)54)59(71-23-17-11-5)57(45)69-21-15-9-3/h25-30H,7-24H2,1-6H3.
What are the key properties of 9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene?
9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene has a molecular weight of 991.12 g/mol, XLogP of 18.29, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,19,20,35,36-hexabutoxy-4,5,14,15,24,25-hexafluorodecacyclo[26.6.2.02,7.08,33.011,32.012,17.018,31.021,30.022,27.029,34]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene is sourced from PubChem (CID 102424672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).