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

C124H132N6O10S2 — CID 122368165

IUPAC7-[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
SMILESCCCCCCCCCCN1C(=O)C2=C(c3ccc(-c4ccc(N5C(=O)c6ccc7c8ccc9c%10c(ccc(c%11ccc(c6c7%11)C5=O)c%108)C(=O)N(C(CCCCCCC)CCCCCCC)C9=O)cc4)s3)N(CCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C(CCCCCCC)CCCCCCC)C7=O)cc2)s1
InChIInChI=1S/C124H132N6O10S2/c1-7-13-19-25-27-29-35-41-75-125-113(101-73-71-99(141-101)77-47-51-81(52-48-77)129-119(135)95-67-59-87-83-55-63-91-107-92(64-56-84(103(83)107)88-60-68-96(120(129)136)109(95)105(87)88)116(132)127(115(91)131)79(43-37-31-21-15-9-3)44-38-32-22-16-10-4)111-112(123(125)139)114(126(124(111)140)76-42-36-30-28-26-20-14-8-2)102-74-72-100(142-102)78-49-53-82(54-50-78)130-121(137)97-69-61-89-85-57-65-93-108-94(66-58-86(104(85)108)90-62-70-98(122(130)138)110(97)106(89)90)118(134)128(117(93)133)80(45-39-33-23-17-11-5)46-40-34-24-18-12-6/h47-74,79-80H,7-46,75-76H2,1-6H3
InChIKeyGYWDZFVTLUPPNU-UHFFFAOYSA-N
MW1930.59 g/mol
LogP32.31
Rot. Bonds50

About 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

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 (PubChem CID 122368165) has the molecular formula C124H132N6O10S2 and a molecular weight of 1930.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID122368165
Molecular FormulaC124H132N6O10S2
Molecular Weight1930.59 g/mol
Exact Mass1928.94
IUPAC Name7-[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
SMILESCCCCCCCCCCN1C(=O)C2=C(c3ccc(-c4ccc(N5C(=O)c6ccc7c8ccc9c%10c(ccc(c%11ccc(c6c7%11)C5=O)c%108)C(=O)N(C(CCCCCCC)CCCCCCC)C9=O)cc4)s3)N(CCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C(CCCCCCC)CCCCCCC)C7=O)cc2)s1
InChIInChI=1S/C124H132N6O10S2/c1-7-13-19-25-27-29-35-41-75-125-113(101-73-71-99(141-101)77-47-51-81(52-48-77)129-119(135)95-67-59-87-83-55-63-91-107-92(64-56-84(103(83)107)88-60-68-96(120(129)136)109(95)105(87)88)116(132)127(115(91)131)79(43-37-31-21-15-9-3)44-38-32-22-16-10-4)111-112(123(125)139)114(126(124(111)140)76-42-36-30-28-26-20-14-8-2)102-74-72-100(142-102)78-49-53-82(54-50-78)130-121(137)97-69-61-89-85-57-65-93-108-94(66-58-86(104(85)108)90-62-70-98(122(130)138)110(97)106(89)90)118(134)128(117(93)133)80(45-39-33-23-17-11-5)46-40-34-24-18-12-6/h47-74,79-80H,7-46,75-76H2,1-6H3
InChIKeyGYWDZFVTLUPPNU-UHFFFAOYSA-N
XLogP32.31
TPSA190.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds50
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001930.59
LogP ≤ 532.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'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 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 with MolForge

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Related Compounds

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
7,22-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
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
2-(6,8,17,19-tetraoxo-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-decaen-7-yl)acetaldehyde
CID 23642473
7-[5-[2-[2-(6,8,17,19-tetraoxo-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-decaen-7-yl)ethoxy]ethoxy]pentyl]-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 102200567
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
2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901
7-[6-(2,7-dibromo-3,6-dimethylcarbazol-9-yl)hexyl]-18-tricosan-12-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 102417145
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
7,18-dihexyl-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 12662880
7,22-dihexyl-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 101144513

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCN1C(=O)C2=C(c3ccc(-c4ccc(N5C(=O)c6ccc7c8ccc9c%10c(ccc(c%11ccc(c6c7%11)C5=O)c%108)C(=O)N(C(CCCCCCC)CCCCCCC)C9=O)cc4)s3)N(CCCCCCCCCC)C(=O)C2=C1c1ccc(-c2ccc(N3C(=O)c4ccc5c6ccc7c8c(ccc(c9ccc(c4c59)C3=O)c86)C(=O)N(C(CCCCCCC)CCCCCCC)C7=O)cc2)s1.
What is the InChIKey of 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?
The InChIKey is GYWDZFVTLUPPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H132N6O10S2/c1-7-13-19-25-27-29-35-41-75-125-113(101-73-71-99(141-101)77-47-51-81(52-48-77)129-119(135)95-67-59-87-83-55-63-91-107-92(64-56-84(103(83)107)88-60-68-96(120(129)136)109(95)105(87)88)116(132)127(115(91)131)79(43-37-31-21-15-9-3)44-38-32-22-16-10-4)111-112(123(125)139)114(126(124(111)140)76-42-36-30-28-26-20-14-8-2)102-74-72-100(142-102)78-49-53-82(54-50-78)130-121(137)97-69-61-89-85-57-65-93-108-94(66-58-86(104(85)108)90-62-70-98(122(130)138)110(97)106(89)90)118(134)128(117(93)133)80(45-39-33-23-17-11-5)46-40-34-24-18-12-6/h47-74,79-80H,7-46,75-76H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1930.59 g/mol, XLogP of 32.31, 50 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122368165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).