6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene

C94H100F6O8 — CID 101403795

IUPAC6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene
SMILESCCCCCCCCCCCCc1cc2c3cccc4c5cc(-c6ccc(OCCOCCOCCOCC(F)(F)F)cc6)cc6c7cc(-c8ccc(OCCOCCOCCOCC(F)(F)F)cc8)cc8c9cccc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c%109)c1c%11%12
InChIInChI=1S/C94H100F6O8/c1-3-5-7-9-11-13-15-17-19-21-25-61-51-73-69-27-23-29-71-77-55-65(63-31-35-67(36-32-63)107-49-47-103-41-39-101-43-45-105-59-93(95,96)97)57-79-80-58-66(64-33-37-68(38-34-64)108-50-48-104-42-40-102-44-46-106-60-94(98,99)100)56-78-72-30-24-28-70-74-52-62(26-22-20-18-16-14-12-10-8-6-4-2)54-76-75(53-61)83(73)89-87(81(69)71)91(85(77)79)92(86(78)80)88(82(70)72)90(89)84(74)76/h23-24,27-38,51-58H,3-22,25-26,39-50,59-60H2,1-2H3
InChIKeyFFSAFQBDPPVODI-UHFFFAOYSA-N
MW1471.81 g/mol
LogP26.39
Rot. Bonds46

About 6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene

6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene (PubChem CID 101403795) has the molecular formula C94H100F6O8 and a molecular weight of 1471.81 g/mol. Its IUPAC name is 6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene.

Molecular Properties

Compound Name6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene
PubChem CID101403795
Molecular FormulaC94H100F6O8
Molecular Weight1471.81 g/mol
Exact Mass1470.73
IUPAC Name6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene
SMILESCCCCCCCCCCCCc1cc2c3cccc4c5cc(-c6ccc(OCCOCCOCCOCC(F)(F)F)cc6)cc6c7cc(-c8ccc(OCCOCCOCCOCC(F)(F)F)cc8)cc8c9cccc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c%109)c1c%11%12
InChIInChI=1S/C94H100F6O8/c1-3-5-7-9-11-13-15-17-19-21-25-61-51-73-69-27-23-29-71-77-55-65(63-31-35-67(36-32-63)107-49-47-103-41-39-101-43-45-105-59-93(95,96)97)57-79-80-58-66(64-33-37-68(38-34-64)108-50-48-104-42-40-102-44-46-106-60-94(98,99)100)56-78-72-30-24-28-70-74-52-62(26-22-20-18-16-14-12-10-8-6-4-2)54-76-75(53-61)83(73)89-87(81(69)71)91(85(77)79)92(86(78)80)88(82(70)72)90(89)84(74)76/h23-24,27-38,51-58H,3-22,25-26,39-50,59-60H2,1-2H3
InChIKeyFFSAFQBDPPVODI-UHFFFAOYSA-N
XLogP26.39
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001471.81
LogP ≤ 526.39
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene with MolForge

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Related Compounds

2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[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(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol
CID 101463128
6,25-ditert-butyl-11,20-bis(11,34-ditert-butyl-20,25-didodecyl-6-tridecacyclo[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(42),2,4(41),5,7,9,11,13,15,17(22),18,20,23(28),24,26,29,31(36),32,34,37,39-henicosaenyl)-34,39-didodecyltridecacyclo[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(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene
CID 101364625
6,20,34-triphenyl-11,25,39-tri(tetradecyl)tridecacyclo[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-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
CID 132609479
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
1,3,8-trifluoro-6-(4-heptylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855963
18,33-di(nonyl)dodecacyclo[24.16.0.02,7.03,40.06,11.08,25.09,22.010,15.016,21.029,42.030,35.036,41]dotetraconta-1(26),2,4,6,8(25),9(22),10,12,14,16(21),17,19,23,27,29(42),30(35),31,33,36,38,40-henicosaene
CID 177490465
5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 161112053
2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 67842427
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885
1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874489
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189

Frequently Asked Questions

What is the IUPAC name of 6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene?
The IUPAC name of 6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene (CID 101403795) is 6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene.
What is the SMILES notation for 6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene?
The canonical SMILES for 6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene is CCCCCCCCCCCCc1cc2c3cccc4c5cc(-c6ccc(OCCOCCOCCOCC(F)(F)F)cc6)cc6c7cc(-c8ccc(OCCOCCOCCOCC(F)(F)F)cc8)cc8c9cccc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c%109)c1c%11%12.
What is the InChIKey of 6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene?
The InChIKey is FFSAFQBDPPVODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H100F6O8/c1-3-5-7-9-11-13-15-17-19-21-25-61-51-73-69-27-23-29-71-77-55-65(63-31-35-67(36-32-63)107-49-47-103-41-39-101-43-45-105-59-93(95,96)97)57-79-80-58-66(64-33-37-68(38-34-64)108-50-48-104-42-40-102-44-46-106-60-94(98,99)100)56-78-72-30-24-28-70-74-52-62(26-22-20-18-16-14-12-10-8-6-4-2)54-76-75(53-61)83(73)89-87(81(69)71)91(85(77)79)92(86(78)80)88(82(70)72)90(89)84(74)76/h23-24,27-38,51-58H,3-22,25-26,39-50,59-60H2,1-2H3.
What are the key properties of 6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene?
6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene has a molecular weight of 1471.81 g/mol, XLogP of 26.39, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[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(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene is sourced from PubChem (CID 101403795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).