methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate

C72H58N4O8 — CID 139255710

IUPACmethyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2c(cc1/C=C/C(=O)OC)-c1nc-2c(-c2ccc(C)cc2)c2ccc([nH]2)c(-c2ccc(C)cc2)c2nc(c(-c3ccc(C)cc3)c3ccc([nH]3)c1-c1ccc(C)cc1)-c1cc(/C=C/C(=O)OC)c(/C=C/C(=O)OC)cc1-2
InChIInChI=1S/C72H58N4O8/c1-41-9-17-45(18-10-41)65-57-29-30-58(73-57)66(46-19-11-42(2)12-20-46)71-55-39-51(27-35-63(79)83-7)52(28-36-64(80)84-8)40-56(55)72(76-71)68(48-23-15-44(4)16-24-48)60-32-31-59(74-60)67(47-21-13-43(3)14-22-47)70-54-38-50(26-34-62(78)82-6)49(25-33-61(77)81-5)37-53(54)69(65)75-70/h9-40,73-74H,1-8H3/b33-25+,34-26+,35-27+,36-28+,65-57-,66-58-,67-59-,68-60-,69-65-,70-67-,71-66-,72-68-
InChIKeyRSSSUIDIQZYDFB-NZZSWKFKSA-N
MW1107.28 g/mol
LogP15.63
Rot. Bonds12

About methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate

methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate (PubChem CID 139255710) has the molecular formula C72H58N4O8 and a molecular weight of 1107.28 g/mol. Its IUPAC name is methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate
PubChem CID139255710
Molecular FormulaC72H58N4O8
Molecular Weight1107.28 g/mol
Exact Mass1106.43
IUPAC Namemethyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc2c(cc1/C=C/C(=O)OC)-c1nc-2c(-c2ccc(C)cc2)c2ccc([nH]2)c(-c2ccc(C)cc2)c2nc(c(-c3ccc(C)cc3)c3ccc([nH]3)c1-c1ccc(C)cc1)-c1cc(/C=C/C(=O)OC)c(/C=C/C(=O)OC)cc1-2
InChIInChI=1S/C72H58N4O8/c1-41-9-17-45(18-10-41)65-57-29-30-58(73-57)66(46-19-11-42(2)12-20-46)71-55-39-51(27-35-63(79)83-7)52(28-36-64(80)84-8)40-56(55)72(76-71)68(48-23-15-44(4)16-24-48)60-32-31-59(74-60)67(47-21-13-43(3)14-22-47)70-54-38-50(26-34-62(78)82-6)49(25-33-61(77)81-5)37-53(54)69(65)75-70/h9-40,73-74H,1-8H3/b33-25+,34-26+,35-27+,36-28+,65-57-,66-58-,67-59-,68-60-,69-65-,70-67-,71-66-,72-68-
InChIKeyRSSSUIDIQZYDFB-NZZSWKFKSA-N
XLogP15.63
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.28
LogP ≤ 515.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate (CID 139255710) is methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate is COC(=O)/C=C/c1cc2c(cc1/C=C/C(=O)OC)-c1nc-2c(-c2ccc(C)cc2)c2ccc([nH]2)c(-c2ccc(C)cc2)c2nc(c(-c3ccc(C)cc3)c3ccc([nH]3)c1-c1ccc(C)cc1)-c1cc(/C=C/C(=O)OC)c(/C=C/C(=O)OC)cc1-2.
What is the InChIKey of methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate?
The InChIKey is RSSSUIDIQZYDFB-NZZSWKFKSA-N. The full InChI is InChI=1S/C72H58N4O8/c1-41-9-17-45(18-10-41)65-57-29-30-58(73-57)66(46-19-11-42(2)12-20-46)71-55-39-51(27-35-63(79)83-7)52(28-36-64(80)84-8)40-56(55)72(76-71)68(48-23-15-44(4)16-24-48)60-32-31-59(74-60)67(47-21-13-43(3)14-22-47)70-54-38-50(26-34-62(78)82-6)49(25-33-61(77)81-5)37-53(54)69(65)75-70/h9-40,73-74H,1-8H3/b33-25+,34-26+,35-27+,36-28+,65-57-,66-58-,67-59-,68-60-,69-65-,70-67-,71-66-,72-68-.
What are the key properties of methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate?
methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate has a molecular weight of 1107.28 g/mol, XLogP of 15.63, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[12,25,26-tris[(E)-3-methoxy-3-oxoprop-1-enyl]-2,7,16,21-tetrakis(4-methylphenyl)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaen-11-yl]prop-2-enoate is sourced from PubChem (CID 139255710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).