2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate

C106H96N6O24 — CID 102151513

IUPAC2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate
SMILESCCCCCCCCCCCCc1cc2c3cccc4c5cc(OCCOCCOCCOC(=O)c6cc7c(c([N+](=O)[O-])c6)-c6c(cc([N+](=O)[O-])cc6[N+](=O)[O-])C7=O)cc6c7cc(OCCOCCOCCOC(=O)c8cc9c(c([N+](=O)[O-])c8)-c8c(cc([N+](=O)[O-])cc8[N+](=O)[O-])C9=O)cc8c9cccc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c%109)c1c%11%12
InChIInChI=1S/C106H96N6O24/c1-3-5-7-9-11-13-15-17-19-21-25-59-43-71-67-27-23-29-69-75-55-65(133-39-35-129-31-33-131-37-41-135-105(115)61-47-79-93(83(49-61)109(121)122)95-81(103(79)113)51-63(107(117)118)53-85(95)111(125)126)57-77-78-58-66(134-40-36-130-32-34-132-38-42-136-106(116)62-48-80-94(84(50-62)110(123)124)96-82(104(80)114)52-64(108(119)120)54-86(96)112(127)128)56-76-70-30-24-28-68-72-44-60(26-22-20-18-16-14-12-10-8-6-4-2)46-74-73(45-59)89(71)99-97(87(67)69)101(91(75)77)102(92(76)78)98(88(68)70)100(99)90(72)74/h23-24,27-30,43-58H,3-22,25-26,31-42H2,1-2H3
InChIKeyMAVVIAGDVKMIKT-UHFFFAOYSA-N
MW1837.95 g/mol
LogP25.49
Rot. Bonds50

About 2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate

2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate (PubChem CID 102151513) has the molecular formula C106H96N6O24 and a molecular weight of 1837.95 g/mol. Its IUPAC name is 2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate.

Molecular Properties

Compound Name2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate
PubChem CID102151513
Molecular FormulaC106H96N6O24
Molecular Weight1837.95 g/mol
Exact Mass1836.65
IUPAC Name2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate
SMILESCCCCCCCCCCCCc1cc2c3cccc4c5cc(OCCOCCOCCOC(=O)c6cc7c(c([N+](=O)[O-])c6)-c6c(cc([N+](=O)[O-])cc6[N+](=O)[O-])C7=O)cc6c7cc(OCCOCCOCCOC(=O)c8cc9c(c([N+](=O)[O-])c8)-c8c(cc([N+](=O)[O-])cc8[N+](=O)[O-])C9=O)cc8c9cccc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c%109)c1c%11%12
InChIInChI=1S/C106H96N6O24/c1-3-5-7-9-11-13-15-17-19-21-25-59-43-71-67-27-23-29-69-75-55-65(133-39-35-129-31-33-131-37-41-135-105(115)61-47-79-93(83(49-61)109(121)122)95-81(103(79)113)51-63(107(117)118)53-85(95)111(125)126)57-77-78-58-66(134-40-36-130-32-34-132-38-42-136-106(116)62-48-80-94(84(50-62)110(123)124)96-82(104(80)114)52-64(108(119)120)54-86(96)112(127)128)56-76-70-30-24-28-68-72-44-60(26-22-20-18-16-14-12-10-8-6-4-2)46-74-73(45-59)89(71)99-97(87(67)69)101(91(75)77)102(92(76)78)98(88(68)70)100(99)90(72)74/h23-24,27-30,43-58H,3-22,25-26,31-42H2,1-2H3
InChIKeyMAVVIAGDVKMIKT-UHFFFAOYSA-N
XLogP25.49
TPSA400.96 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds50
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001837.95
LogP ≤ 525.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate with MolForge

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Related Compounds

2-[2-[2-[4-[25,34-didodecyl-11-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]phenoxy]ethoxy]ethoxy]ethanol
CID 101463128
6,11-didodecyl-25,34-bis[4-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]phenyl]tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2,4(41),5,7,9,11,13(18),14,16,19,21,23(28),24,26,29,31(36),32,34,37,39-henicosaene
CID 101403795
2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
CID 2775513
2-butoxyethyl 4-nitrobenzoate
CID 3018330
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
3-[4-[3-[2-[2,6-bis[[3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]carbamoyl]-4-pyridinyl]ethynyl]-2-dodecoxynaphthalen-1-yl]-3-dodecoxynaphthalen-2-yl]prop-2-ynyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate
CID 177464585
2-decoxyethyl 3-butylbenzoate
CID 140608717
nonyl 3-bromo-5-nitrobenzoate
CID 121005183
pentyl 4-amino-3-nitrobenzoate
CID 14047496
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355
dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
CID 158199141
(4-decylphenyl) 2,4-dinitrobenzoate
CID 4236169

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate?
The IUPAC name of 2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate (CID 102151513) is 2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate.
What is the SMILES notation for 2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate?
The canonical SMILES for 2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate is CCCCCCCCCCCCc1cc2c3cccc4c5cc(OCCOCCOCCOC(=O)c6cc7c(c([N+](=O)[O-])c6)-c6c(cc([N+](=O)[O-])cc6[N+](=O)[O-])C7=O)cc6c7cc(OCCOCCOCCOC(=O)c8cc9c(c([N+](=O)[O-])c8)-c8c(cc([N+](=O)[O-])cc8[N+](=O)[O-])C9=O)cc8c9cccc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c87)c(c%109)c1c%11%12.
What is the InChIKey of 2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate?
The InChIKey is MAVVIAGDVKMIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H96N6O24/c1-3-5-7-9-11-13-15-17-19-21-25-59-43-71-67-27-23-29-69-75-55-65(133-39-35-129-31-33-131-37-41-135-105(115)61-47-79-93(83(49-61)109(121)122)95-81(103(79)113)51-63(107(117)118)53-85(95)111(125)126)57-77-78-58-66(134-40-36-130-32-34-132-38-42-136-106(116)62-48-80-94(84(50-62)110(123)124)96-82(104(80)114)52-64(108(119)120)54-86(96)112(127)128)56-76-70-30-24-28-68-72-44-60(26-22-20-18-16-14-12-10-8-6-4-2)46-74-73(45-59)89(71)99-97(87(67)69)101(91(75)77)102(92(76)78)98(88(68)70)100(99)90(72)74/h23-24,27-30,43-58H,3-22,25-26,31-42H2,1-2H3.
What are the key properties of 2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate?
2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate has a molecular weight of 1837.95 g/mol, XLogP of 25.49, 50 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[25,34-didodecyl-11-[2-[2-[2-(4,5,7-trinitro-9-oxofluorene-2-carbonyl)oxyethoxy]ethoxy]ethoxy]-6-tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaenyl]oxy]ethoxy]ethoxy]ethyl 4,5,7-trinitro-9-oxofluorene-2-carboxylate is sourced from PubChem (CID 102151513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).