dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene

C59H67N5O6 — CID 156599621

About dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene

dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene (PubChem CID 156599621) has the molecular formula C59H67N5O6 and a molecular weight of 942.21 g/mol. Its IUPAC name is dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene.

Molecular Properties

• Compound Name: dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene
• PubChem CID: 156599621
• Molecular Formula: C59H67N5O6
• Molecular Weight: 942.21 g/mol
• Exact Mass: 941.51
• IUPAC Name: dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene
• SMILES: COC(=O)c1cc(C(=O)OC)cc(-n2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)c1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
• InChI: InChI=1S/C33H36N2O2.C26H31N3O4/c1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1;1-25(2,3)19-10-16(11-20(14-19)26(4,5)6)22-15-29(28-27-22)21-12-17(23(30)32-7)9-18(13-21)24(31)33-8/h8-9,12-23H,1-7,10-11,24-25H2;9-15H,1-8H3
• InChIKey: MKHLPFAAXLINFM-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 127.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.21
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene?

The IUPAC name of dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene (CID 156599621) is dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene.

What is the SMILES notation for dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene?

The canonical SMILES for dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene is COC(=O)c1cc(C(=O)OC)cc(-n2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)c1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2.

What is the InChIKey of dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene?

The InChIKey is MKHLPFAAXLINFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O2.C26H31N3O4/c1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1;1-25(2,3)19-10-16(11-20(14-19)26(4,5)6)22-15-29(28-27-22)21-12-17(23(30)32-7)9-18(13-21)24(31)33-8/h8-9,12-23H,1-7,10-11,24-25H2;9-15H,1-8H3.

What are the key properties of dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene?

dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene has a molecular weight of 942.21 g/mol, XLogP of 13.20, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[4-(3,5-ditert-butylphenyl)triazol-1-yl]benzene-1,3-dicarboxylate;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene is sourced from PubChem (CID 156599621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).