trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate

C47H27N3O6 — CID 101161597

IUPACtrimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate
SMILESCOC(=O)c1cc2c#cc3cccc(c#cc4cc(C(=O)OC)cc(c4)c4cccc(n4)c4cc(C(=O)OC)cc(c#cc5cccc(c#cc(c1)c2)n5)c4)n3
InChIInChI=1S/C47H27N3O6/c1-54-45(51)36-24-30-13-17-39-7-4-9-41(48-39)19-15-32-22-34(28-37(26-32)46(52)55-2)43-11-6-12-44(50-43)35-23-33(27-38(29-35)47(53)56-3)16-20-42-10-5-8-40(49-42)18-14-31(21-30)25-36/h4-12,21-29H,1-3H3
InChIKeyLKUAEQSDNPBSAS-UHFFFAOYSA-N
MW729.75 g/mol
LogP8.49
Rot. Bonds3

About trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate

trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate (PubChem CID 101161597) has the molecular formula C47H27N3O6 and a molecular weight of 729.75 g/mol. Its IUPAC name is trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate
PubChem CID101161597
Molecular FormulaC47H27N3O6
Molecular Weight729.75 g/mol
Exact Mass729.19
IUPAC Nametrimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate
SMILESCOC(=O)c1cc2c#cc3cccc(c#cc4cc(C(=O)OC)cc(c4)c4cccc(n4)c4cc(C(=O)OC)cc(c#cc5cccc(c#cc(c1)c2)n5)c4)n3
InChIInChI=1S/C47H27N3O6/c1-54-45(51)36-24-30-13-17-39-7-4-9-41(48-39)19-15-32-22-34(28-37(26-32)46(52)55-2)43-11-6-12-44(50-43)35-23-33(27-38(29-35)47(53)56-3)16-20-42-10-5-8-40(49-42)18-14-31(21-30)25-36/h4-12,21-29H,1-3H3
InChIKeyLKUAEQSDNPBSAS-UHFFFAOYSA-N
XLogP8.49
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.75
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate?
The IUPAC name of trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate (CID 101161597) is trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate.
What is the SMILES notation for trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate?
The canonical SMILES for trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate is COC(=O)c1cc2c#cc3cccc(c#cc4cc(C(=O)OC)cc(c4)c4cccc(n4)c4cc(C(=O)OC)cc(c#cc5cccc(c#cc(c1)c2)n5)c4)n3.
What is the InChIKey of trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate?
The InChIKey is LKUAEQSDNPBSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3O6/c1-54-45(51)36-24-30-13-17-39-7-4-9-41(48-39)19-15-32-22-34(28-37(26-32)46(52)55-2)43-11-6-12-44(50-43)35-23-33(27-38(29-35)47(53)56-3)16-20-42-10-5-8-40(49-42)18-14-31(21-30)25-36/h4-12,21-29H,1-3H3.
What are the key properties of trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate?
trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate has a molecular weight of 729.75 g/mol, XLogP of 8.49, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate is sourced from PubChem (CID 101161597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).