7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C100H62F52N2O8 — CID 162477683

IUPAC7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESCC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cccc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C7=O)C(=O)N(c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cccc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C3=O)cc1
InChIInChI=1S/C100H62F52N2O8/c1-73(2,3)39-19-27-43(28-20-39)159-55-35-47-59-48(70(156)153(69(47)155)67-51(77(101,102)81(109,110)85(117,118)89(125,126)93(133,134)97(141,142)143)15-13-16-52(67)78(103,104)82(111,112)86(119,120)90(127,128)94(135,136)98(144,145)146)37-57(161-45-31-23-41(24-32-45)75(7,8)9)63-64-58(162-46-33-25-42(26-34-46)76(10,11)12)38-50-60-49(36-56(62(66(60)64)61(55)65(59)63)160-44-29-21-40(22-30-44)74(4,5)6)71(157)154(72(50)158)68-53(79(105,106)83(113,114)87(121,122)91(129,130)95(137,138)99(147,148)149)17-14-18-54(68)80(107,108)84(115,116)88(123,124)92(131,132)96(139,140)100(150,151)152/h13-38H,1-12H3
InChIKeyFMTDWWDUPXIEPB-UHFFFAOYSA-N
MW2407.50 g/mol
LogP36.48
Rot. Bonds30

About 7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 162477683) has the molecular formula C100H62F52N2O8 and a molecular weight of 2407.50 g/mol. Its IUPAC name is 7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
PubChem CID162477683
Molecular FormulaC100H62F52N2O8
Molecular Weight2407.50 g/mol
Exact Mass2406.37
IUPAC Name7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESCC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cccc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C7=O)C(=O)N(c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cccc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C3=O)cc1
InChIInChI=1S/C100H62F52N2O8/c1-73(2,3)39-19-27-43(28-20-39)159-55-35-47-59-48(70(156)153(69(47)155)67-51(77(101,102)81(109,110)85(117,118)89(125,126)93(133,134)97(141,142)143)15-13-16-52(67)78(103,104)82(111,112)86(119,120)90(127,128)94(135,136)98(144,145)146)37-57(161-45-31-23-41(24-32-45)75(7,8)9)63-64-58(162-46-33-25-42(26-34-46)76(10,11)12)38-50-60-49(36-56(62(66(60)64)61(55)65(59)63)160-44-29-21-40(22-30-44)74(4,5)6)71(157)154(72(50)158)68-53(79(105,106)83(113,114)87(121,122)91(129,130)95(137,138)99(147,148)149)17-14-18-54(68)80(107,108)84(115,116)88(123,124)92(131,132)96(139,140)100(150,151)152/h13-38H,1-12H3
InChIKeyFMTDWWDUPXIEPB-UHFFFAOYSA-N
XLogP36.48
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms162
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002407.50
LogP ≤ 536.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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 7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 162477683) is 7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CC(C)(C)c1ccc(Oc2cc3c4c(cc(Oc5ccc(C(C)(C)C)cc5)c5c6c(Oc7ccc(C(C)(C)C)cc7)cc7c8c(cc(Oc9ccc(C(C)(C)C)cc9)c(c2c45)c86)C(=O)N(c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cccc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C7=O)C(=O)N(c2c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cccc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C3=O)cc1.
What is the InChIKey of 7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The InChIKey is FMTDWWDUPXIEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H62F52N2O8/c1-73(2,3)39-19-27-43(28-20-39)159-55-35-47-59-48(70(156)153(69(47)155)67-51(77(101,102)81(109,110)85(117,118)89(125,126)93(133,134)97(141,142)143)15-13-16-52(67)78(103,104)82(111,112)86(119,120)90(127,128)94(135,136)98(144,145)146)37-57(161-45-31-23-41(24-32-45)75(7,8)9)63-64-58(162-46-33-25-42(26-34-46)76(10,11)12)38-50-60-49(36-56(62(66(60)64)61(55)65(59)63)160-44-29-21-40(22-30-44)74(4,5)6)71(157)154(72(50)158)68-53(79(105,106)83(113,114)87(121,122)91(129,130)95(137,138)99(147,148)149)17-14-18-54(68)80(107,108)84(115,116)88(123,124)92(131,132)96(139,140)100(150,151)152/h13-38H,1-12H3.
What are the key properties of 7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 2407.50 g/mol, XLogP of 36.48, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[2,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]-11,14,22,26-tetrakis(4-tert-butylphenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 162477683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).