hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate

C84H54F78O12 — CID 177493979

About hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate

hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate (PubChem CID 177493979) has the molecular formula C84H54F78O12 and a molecular weight of 2737.19 g/mol. Its IUPAC name is hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate.

Molecular Properties

• Compound Name: hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate
• PubChem CID: 177493979
• Molecular Formula: C84H54F78O12
• Molecular Weight: 2737.19 g/mol
• Exact Mass: 2736.24
• IUPAC Name: hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate
• SMILES: O=C(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc2c3cc(C(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3c3cc(C(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3c2cc1C(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C84H54F78O12/c85-49(86,55(97,98)61(109,110)67(121,122)73(133,134)79(145,146)147)13-1-7-19-169-43(163)37-25-31-32(26-38(37)44(164)170-20-8-2-14-50(87,88)56(99,100)62(111,112)68(123,124)74(135,136)80(148,149)150)34-28-40(46(166)172-22-10-4-16-52(91,92)58(103,104)64(115,116)70(127,128)76(139,140)82(154,155)156)42(48(168)174-24-12-6-18-54(95,96)60(107,108)66(119,120)72(131,132)78(143,144)84(160,161)162)30-36(34)35-29-41(47(167)173-23-11-5-17-53(93,94)59(105,106)65(117,118)71(129,130)77(141,142)83(157,158)159)39(27-33(31)35)45(165)171-21-9-3-15-51(89,90)57(101,102)63(113,114)69(125,126)75(137,138)81(151,152)153/h25-30H,1-24H2
• InChIKey: IFLLEZLOBDYJFE-UHFFFAOYSA-N
• XLogP: 35.54
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 60
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2737.19
LogP ≤ 5	35.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate?

The IUPAC name of hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate (CID 177493979) is hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate.

What is the SMILES notation for hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate?

The canonical SMILES for hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate is O=C(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cc2c3cc(C(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3c3cc(C(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3c2cc1C(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate?

The InChIKey is IFLLEZLOBDYJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54F78O12/c85-49(86,55(97,98)61(109,110)67(121,122)73(133,134)79(145,146)147)13-1-7-19-169-43(163)37-25-31-32(26-38(37)44(164)170-20-8-2-14-50(87,88)56(99,100)62(111,112)68(123,124)74(135,136)80(148,149)150)34-28-40(46(166)172-22-10-4-16-52(91,92)58(103,104)64(115,116)70(127,128)76(139,140)82(154,155)156)42(48(168)174-24-12-6-18-54(95,96)60(107,108)66(119,120)72(131,132)78(143,144)84(160,161)162)30-36(34)35-29-41(47(167)173-23-11-5-17-53(93,94)59(105,106)65(117,118)71(129,130)77(141,142)83(157,158)159)39(27-33(31)35)45(165)171-21-9-3-15-51(89,90)57(101,102)63(113,114)69(125,126)75(137,138)81(151,152)153/h25-30H,1-24H2.

What are the key properties of hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate?

hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate has a molecular weight of 2737.19 g/mol, XLogP of 35.54, 60 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl) triphenylene-2,3,6,7,10,11-hexacarboxylate is sourced from PubChem (CID 177493979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).