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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate

C65H69N5O4 — CID 156599619

IUPAC19,28-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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate
SMILESCOC(=O)c1cc(C#Cc2ccccc2)cc(-n2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)c1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
InChIInChI=1S/C33H36N2O2.C32H33N3O2/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;1-31(2,3)26-17-24(18-27(20-26)32(4,5)6)29-21-35(34-33-29)28-16-23(15-25(19-28)30(36)37-7)14-13-22-11-9-8-10-12-22/h8-9,12-23H,1-7,10-11,24-25H2;8-12,15-21H,1-7H3
InChIKeyKTTFGBDGJCOVRM-UHFFFAOYSA-N
MW984.30 g/mol
LogP14.81
Rot. Bonds3

About 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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate

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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate (PubChem CID 156599619) has the molecular formula C65H69N5O4 and a molecular weight of 984.30 g/mol. Its IUPAC name is 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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Name19,28-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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate
PubChem CID156599619
Molecular FormulaC65H69N5O4
Molecular Weight984.30 g/mol
Exact Mass983.53
IUPAC Name19,28-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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate
SMILESCOC(=O)c1cc(C#Cc2ccccc2)cc(-n2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)c1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
InChIInChI=1S/C33H36N2O2.C32H33N3O2/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;1-31(2,3)26-17-24(18-27(20-26)32(4,5)6)29-21-35(34-33-29)28-16-23(15-25(19-28)30(36)37-7)14-13-22-11-9-8-10-12-22/h8-9,12-23H,1-7,10-11,24-25H2;8-12,15-21H,1-7H3
InChIKeyKTTFGBDGJCOVRM-UHFFFAOYSA-N
XLogP14.81
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.30
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate?
The IUPAC name of 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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate (CID 156599619) is 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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate.
What is the SMILES notation for 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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate?
The canonical SMILES for 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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate is COC(=O)c1cc(C#Cc2ccccc2)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 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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate?
The InChIKey is KTTFGBDGJCOVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O2.C32H33N3O2/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;1-31(2,3)26-17-24(18-27(20-26)32(4,5)6)29-21-35(34-33-29)28-16-23(15-25(19-28)30(36)37-7)14-13-22-11-9-8-10-12-22/h8-9,12-23H,1-7,10-11,24-25H2;8-12,15-21H,1-7H3.
What are the key properties of 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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate?
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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate has a molecular weight of 984.30 g/mol, XLogP of 14.81, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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;methyl 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-(2-phenylethynyl)benzoate is sourced from PubChem (CID 156599619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).