11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone

C108H110F12N4O8 — CID 170215528

IUPAC11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone
SMILESCCCCCC(CCCCC)N1C(=O)c2ccc3c4c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc5c6c(cc(-c7cc8c9c(cc(-c%10cc(C(F)(F)F)cc(C(F)(F)F)c%10)c%10c%11ccc%12c%13c(ccc(c7c9%10)c%13%11)C(=O)N(C(CCCCC)CCCCC)C%12=O)C(=O)N(C(CCCCC)CCCCC)C8=O)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCC)CCCCC)C5=O
InChIInChI=1S/C108H110F12N4O8/c1-9-17-25-33-65(34-26-18-10-2)121-97(125)73-45-41-69-85-71(43-47-75(91(73)85)99(121)127)89-79(57-83-93-81(101(129)123(103(83)131)67(37-29-21-13-5)38-30-22-14-6)55-77(87(69)95(89)93)59-49-61(105(109,110)111)53-62(50-59)106(112,113)114)80-58-84-94-82(102(130)124(104(84)132)68(39-31-23-15-7)40-32-24-16-8)56-78(60-51-63(107(115,116)117)54-64(52-60)108(118,119)120)88-70-42-46-74-92-76(48-44-72(86(70)92)90(80)96(88)94)100(128)122(98(74)126)66(35-27-19-11-3)36-28-20-12-4/h41-58,65-68H,9-40H2,1-8H3
InChIKeyJMVMINVHADNZFH-UHFFFAOYSA-N
MW1820.06 g/mol
LogP31.36
Rot. Bonds39

About 11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone

11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone (PubChem CID 170215528) has the molecular formula C108H110F12N4O8 and a molecular weight of 1820.06 g/mol. Its IUPAC name is 11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone
PubChem CID170215528
Molecular FormulaC108H110F12N4O8
Molecular Weight1820.06 g/mol
Exact Mass1818.81
IUPAC Name11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone
SMILESCCCCCC(CCCCC)N1C(=O)c2ccc3c4c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc5c6c(cc(-c7cc8c9c(cc(-c%10cc(C(F)(F)F)cc(C(F)(F)F)c%10)c%10c%11ccc%12c%13c(ccc(c7c9%10)c%13%11)C(=O)N(C(CCCCC)CCCCC)C%12=O)C(=O)N(C(CCCCC)CCCCC)C8=O)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCC)CCCCC)C5=O
InChIInChI=1S/C108H110F12N4O8/c1-9-17-25-33-65(34-26-18-10-2)121-97(125)73-45-41-69-85-71(43-47-75(91(73)85)99(121)127)89-79(57-83-93-81(101(129)123(103(83)131)67(37-29-21-13-5)38-30-22-14-6)55-77(87(69)95(89)93)59-49-61(105(109,110)111)53-62(50-59)106(112,113)114)80-58-84-94-82(102(130)124(104(84)132)68(39-31-23-15-7)40-32-24-16-8)56-78(60-51-63(107(115,116)117)54-64(52-60)108(118,119)120)88-70-42-46-74-92-76(48-44-72(86(70)92)90(80)96(88)94)100(128)122(98(74)126)66(35-27-19-11-3)36-28-20-12-4/h41-58,65-68H,9-40H2,1-8H3
InChIKeyJMVMINVHADNZFH-UHFFFAOYSA-N
XLogP31.36
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001820.06
LogP ≤ 531.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone?
The IUPAC name of 11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone (CID 170215528) is 11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone?
The canonical SMILES for 11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone is CCCCCC(CCCCC)N1C(=O)c2ccc3c4c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc5c6c(cc(-c7cc8c9c(cc(-c%10cc(C(F)(F)F)cc(C(F)(F)F)c%10)c%10c%11ccc%12c%13c(ccc(c7c9%10)c%13%11)C(=O)N(C(CCCCC)CCCCC)C%12=O)C(=O)N(C(CCCCC)CCCCC)C8=O)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CCCCC)CCCCC)C5=O.
What is the InChIKey of 11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone?
The InChIKey is JMVMINVHADNZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H110F12N4O8/c1-9-17-25-33-65(34-26-18-10-2)121-97(125)73-45-41-69-85-71(43-47-75(91(73)85)99(121)127)89-79(57-83-93-81(101(129)123(103(83)131)67(37-29-21-13-5)38-30-22-14-6)55-77(87(69)95(89)93)59-49-61(105(109,110)111)53-62(50-59)106(112,113)114)80-58-84-94-82(102(130)124(104(84)132)68(39-31-23-15-7)40-32-24-16-8)56-78(60-51-63(107(115,116)117)54-64(52-60)108(118,119)120)88-70-42-46-74-92-76(48-44-72(86(70)92)90(80)96(88)94)100(128)122(98(74)126)66(35-27-19-11-3)36-28-20-12-4/h41-58,65-68H,9-40H2,1-8H3.
What are the key properties of 11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone?
11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone has a molecular weight of 1820.06 g/mol, XLogP of 31.36, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3,5-bis(trifluoromethyl)phenyl]-26-[26-[3,5-bis(trifluoromethyl)phenyl]-6,8,17,19-tetraoxo-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-11-yl]-7,18-di(undecan-6-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 170215528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).