7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone

C68H56F6N2O5S4 — CID 177422579

IUPAC7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(OCc2ccc(C3=CC4=C6C(=C7C=C(c8ccc(C)s8)SC7(C)C4(C)S3)C(F)(F)C(F)(F)C6(F)F)s2)cc1)C5=O
InChIInChI=1S/C68H56F6N2O5S4/c1-6-8-10-12-14-36(15-13-11-9-7-2)75-60(77)44-26-22-40-42-24-28-46-57-47(29-25-43(55(42)57)41-23-27-45(61(75)78)56(44)54(40)41)63(80)76(62(46)79)37-17-19-38(20-18-37)81-34-39-21-31-51(83-39)53-33-49-59-58(66(69,70)68(73,74)67(59,71)72)48-32-52(50-30-16-35(3)82-50)84-64(48,4)65(49,5)85-53/h16-33,36H,6-15,34H2,1-5H3
InChIKeySMURRWTWUBMUBA-UHFFFAOYSA-N
MW1223.46 g/mol
LogP19.37
Rot. Bonds17

About 7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone

7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone (PubChem CID 177422579) has the molecular formula C68H56F6N2O5S4 and a molecular weight of 1223.46 g/mol. Its IUPAC name is 7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone
PubChem CID177422579
Molecular FormulaC68H56F6N2O5S4
Molecular Weight1223.46 g/mol
Exact Mass1222.30
IUPAC Name7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone
SMILESCCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(OCc2ccc(C3=CC4=C6C(=C7C=C(c8ccc(C)s8)SC7(C)C4(C)S3)C(F)(F)C(F)(F)C6(F)F)s2)cc1)C5=O
InChIInChI=1S/C68H56F6N2O5S4/c1-6-8-10-12-14-36(15-13-11-9-7-2)75-60(77)44-26-22-40-42-24-28-46-57-47(29-25-43(55(42)57)41-23-27-45(61(75)78)56(44)54(40)41)63(80)76(62(46)79)37-17-19-38(20-18-37)81-34-39-21-31-51(83-39)53-33-49-59-58(66(69,70)68(73,74)67(59,71)72)48-32-52(50-30-16-35(3)82-50)84-64(48,4)65(49,5)85-53/h16-33,36H,6-15,34H2,1-5H3
InChIKeySMURRWTWUBMUBA-UHFFFAOYSA-N
XLogP19.37
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.46
LogP ≤ 519.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone with MolForge

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Related Compounds

7,22-di(pentadecan-8-yl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 59660947
7-[4-[5-[2,5-didecyl-3,6-dioxo-4-[5-[4-(6,8,17,19-tetraoxo-18-pentadecan-8-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-7-yl)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]phenyl]-18-pentadecan-8-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-decaene-6,8,17,19-tetrone
CID 122368165
6-(4-nitrophenyl)-13-tridecan-7-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 177454530
7-[(1S,8S,15S,22S)-22-methyl-12,18-bis(18-nonadecan-10-yl-6,8,17,19-tetraoxo-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-7-yl)-4-hexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaenyl]-18-nonadecan-10-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-decaene-6,8,17,19-tetrone
CID 24787964
7-[3-[5-[3,3,4,4,5,5-hexafluoro-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)cyclopenten-1-yl]-2-methoxy-4-methylthiophen-3-yl]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone
CID 102404585
11-decoxy-7,18-di(tridecan-7-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-decaene-6,8,17,19-tetrone
CID 118699608
7-[4-[3,4-bis(2,4-dimethyl-5-phenylthiophen-3-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone
CID 101440824
6,13-bis(4-octoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 122373774
7-tridecan-7-yl-18-undecyl-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-decaene-6,8,17,19-tetrone
CID 122391672
7,18-bis[4-[1,9-bis[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]nonan-5-yloxy]phenyl]-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-decaene-6,8,17,19-tetrone;7,18-bis[1,9-bis[methyl-bis(trimethylsilyloxy)silyl]nonan-5-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-decaene-6,8,17,19-tetrone
CID 159448002
11-(5-thiophen-2-ylthiophen-2-yl)-7,18-di(tridecan-7-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-decaene-6,8,17,19-tetrone
CID 132609850
7-tridecan-7-yl-7,18,20,21-tetrazaoctacyclo[14.9.2.22,5.03,12.04,9.013,26.017,21.023,27]nonacosa-1(25),2(29),3(12),4(9),5(28),10,13(26),14,16(27),17,23-undecaene-6,8,19,22-tetrone
CID 46849483

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone?
The IUPAC name of 7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone (CID 177422579) is 7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(OCc2ccc(C3=CC4=C6C(=C7C=C(c8ccc(C)s8)SC7(C)C4(C)S3)C(F)(F)C(F)(F)C6(F)F)s2)cc1)C5=O.
What is the InChIKey of 7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone?
The InChIKey is SMURRWTWUBMUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56F6N2O5S4/c1-6-8-10-12-14-36(15-13-11-9-7-2)75-60(77)44-26-22-40-42-24-28-46-57-47(29-25-43(55(42)57)41-23-27-45(61(75)78)56(44)54(40)41)63(80)76(62(46)79)37-17-19-38(20-18-37)81-34-39-21-31-51(83-39)53-33-49-59-58(66(69,70)68(73,74)67(59,71)72)48-32-52(50-30-16-35(3)82-50)84-64(48,4)65(49,5)85-53/h16-33,36H,6-15,34H2,1-5H3.
What are the key properties of 7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone?
7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone has a molecular weight of 1223.46 g/mol, XLogP of 19.37, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[5-[8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-(5-methylthiophen-2-yl)-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]thiophen-2-yl]methoxy]phenyl]-18-tridecan-7-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-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 177422579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).