11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene

C43H63N3O8 — CID 140628087

IUPAC11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene
SMILESCOCCOc1cc(C(C)(C)C)ccc1N1CCOc2cc(C)ccc2N2CCOCCOCCN(CCOCCOCC2)c2ccc(C)cc2OCC1
InChIInChI=1S/C43H63N3O8/c1-34-7-10-37-40(31-34)52-23-17-46(39-12-9-36(43(3,4)5)33-42(39)54-30-25-47-6)18-24-53-41-32-35(2)8-11-38(41)45-15-21-50-28-26-48-19-13-44(37)14-20-49-27-29-51-22-16-45/h7-12,31-33H,13-30H2,1-6H3
InChIKeyJICZVGNVGJYGAG-UHFFFAOYSA-N
MW749.99 g/mol
LogP6.30
Rot. Bonds5

About 11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene

11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene (PubChem CID 140628087) has the molecular formula C43H63N3O8 and a molecular weight of 749.99 g/mol. Its IUPAC name is 11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene.

Molecular Properties

Compound Name11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene
PubChem CID140628087
Molecular FormulaC43H63N3O8
Molecular Weight749.99 g/mol
Exact Mass749.46
IUPAC Name11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene
SMILESCOCCOc1cc(C(C)(C)C)ccc1N1CCOc2cc(C)ccc2N2CCOCCOCCN(CCOCCOCC2)c2ccc(C)cc2OCC1
InChIInChI=1S/C43H63N3O8/c1-34-7-10-37-40(31-34)52-23-17-46(39-12-9-36(43(3,4)5)33-42(39)54-30-25-47-6)18-24-53-41-32-35(2)8-11-38(41)45-15-21-50-28-26-48-19-13-44(37)14-20-49-27-29-51-22-16-45/h7-12,31-33H,13-30H2,1-6H3
InChIKeyJICZVGNVGJYGAG-UHFFFAOYSA-N
XLogP6.30
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.99
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene?
The IUPAC name of 11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene (CID 140628087) is 11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene.
What is the SMILES notation for 11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene?
The canonical SMILES for 11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene is COCCOc1cc(C(C)(C)C)ccc1N1CCOc2cc(C)ccc2N2CCOCCOCCN(CCOCCOCC2)c2ccc(C)cc2OCC1.
What is the InChIKey of 11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene?
The InChIKey is JICZVGNVGJYGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N3O8/c1-34-7-10-37-40(31-34)52-23-17-46(39-12-9-36(43(3,4)5)33-42(39)54-30-25-47-6)18-24-53-41-32-35(2)8-11-38(41)45-15-21-50-28-26-48-19-13-44(37)14-20-49-27-29-51-22-16-45/h7-12,31-33H,13-30H2,1-6H3.
What are the key properties of 11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene?
11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene has a molecular weight of 749.99 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-5,17-dimethyl-8,14,24,27,32,35-hexaoxa-1,11,21-triazatetracyclo[19.8.8.02,7.015,20]heptatriaconta-2(7),3,5,15(20),16,18-hexaene is sourced from PubChem (CID 140628087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).