tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate

C81H42Cl3N9O12 — CID 16741584

IUPACtris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate
SMILESO=C(OCc1ccc2ccc3cccc4ccc1c2c34)c1cc2cc(c1)oc1nc(Cl)nc(n1)oc1cc(C(=O)OCc3ccc4ccc5cccc6ccc3c4c56)cc(c1)oc1nc(Cl)nc(n1)oc1cc(C(=O)OCc3ccc4ccc5cccc6ccc3c4c56)cc(c1)oc1nc(Cl)nc(n1)o2
InChIInChI=1S/C81H42Cl3N9O12/c82-73-85-76-91-78(87-73)102-57-30-53(71(95)98-38-50-20-17-47-14-11-41-5-2-8-44-23-26-62(50)68(47)65(41)44)32-59(35-57)104-80-89-75(84)90-81(93-80)105-60-33-54(72(96)99-39-51-21-18-48-15-12-42-6-3-9-45-24-27-63(51)69(48)66(42)45)31-58(36-60)103-79-88-74(83)86-77(92-79)101-56-29-52(28-55(34-56)100-76)70(94)97-37-49-19-16-46-13-10-40-4-1-7-43-22-25-61(49)67(46)64(40)43/h1-36H,37-39H2
InChIKeyUYDLCOQOJLFKAF-UHFFFAOYSA-N
MW1439.64 g/mol
LogP20.50
Rot. Bonds9

About tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate

tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate (PubChem CID 16741584) has the molecular formula C81H42Cl3N9O12 and a molecular weight of 1439.64 g/mol. Its IUPAC name is tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate.

Molecular Properties

Compound Nametris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate
PubChem CID16741584
Molecular FormulaC81H42Cl3N9O12
Molecular Weight1439.64 g/mol
Exact Mass1437.20
IUPAC Nametris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate
SMILESO=C(OCc1ccc2ccc3cccc4ccc1c2c34)c1cc2cc(c1)oc1nc(Cl)nc(n1)oc1cc(C(=O)OCc3ccc4ccc5cccc6ccc3c4c56)cc(c1)oc1nc(Cl)nc(n1)oc1cc(C(=O)OCc3ccc4ccc5cccc6ccc3c4c56)cc(c1)oc1nc(Cl)nc(n1)o2
InChIInChI=1S/C81H42Cl3N9O12/c82-73-85-76-91-78(87-73)102-57-30-53(71(95)98-38-50-20-17-47-14-11-41-5-2-8-44-23-26-62(50)68(47)65(41)44)32-59(35-57)104-80-89-75(84)90-81(93-80)105-60-33-54(72(96)99-39-51-21-18-48-15-12-42-6-3-9-45-24-27-63(51)69(48)66(42)45)31-58(36-60)103-79-88-74(83)86-77(92-79)101-56-29-52(28-55(34-56)100-76)70(94)97-37-49-19-16-46-13-10-40-4-1-7-43-22-25-61(49)67(46)64(40)43/h1-36H,37-39H2
InChIKeyUYDLCOQOJLFKAF-UHFFFAOYSA-N
XLogP20.50
TPSA273.75 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.64
LogP ≤ 520.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate?
The IUPAC name of tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate (CID 16741584) is tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate.
What is the SMILES notation for tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate?
The canonical SMILES for tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate is O=C(OCc1ccc2ccc3cccc4ccc1c2c34)c1cc2cc(c1)oc1nc(Cl)nc(n1)oc1cc(C(=O)OCc3ccc4ccc5cccc6ccc3c4c56)cc(c1)oc1nc(Cl)nc(n1)oc1cc(C(=O)OCc3ccc4ccc5cccc6ccc3c4c56)cc(c1)oc1nc(Cl)nc(n1)o2.
What is the InChIKey of tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate?
The InChIKey is UYDLCOQOJLFKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H42Cl3N9O12/c82-73-85-76-91-78(87-73)102-57-30-53(71(95)98-38-50-20-17-47-14-11-41-5-2-8-44-23-26-62(50)68(47)65(41)44)32-59(35-57)104-80-89-75(84)90-81(93-80)105-60-33-54(72(96)99-39-51-21-18-48-15-12-42-6-3-9-45-24-27-63(51)69(48)66(42)45)31-58(36-60)103-79-88-74(83)86-77(92-79)101-56-29-52(28-55(34-56)100-76)70(94)97-37-49-19-16-46-13-10-40-4-1-7-43-22-25-61(49)67(46)64(40)43/h1-36H,37-39H2.
What are the key properties of tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate?
tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate has a molecular weight of 1439.64 g/mol, XLogP of 20.50, 9 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate is sourced from PubChem (CID 16741584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).