8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene

C36H36N6O3 — CID 102320160

IUPAC8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene
SMILESCC(C)(C)c1cc2cc(c1)-c1nnc(o1)-c1cc(cc(C(C)(C)C)c1)-c1nnc(o1)-c1cc(cc(C(C)(C)C)c1)-c1nnc-2o1
InChIInChI=1S/C36H36N6O3/c1-34(2,3)25-13-19-10-20(14-25)29-38-40-31(44-29)22-12-24(18-27(16-22)36(7,8)9)33-42-41-32(45-33)23-11-21(30-39-37-28(19)43-30)15-26(17-23)35(4,5)6/h10-18H,1-9H3
InChIKeyHNSZLQMJUOXMRR-UHFFFAOYSA-N
MW600.72 g/mol
LogP9.04
Rot. Bonds

About 8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene

8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene (PubChem CID 102320160) has the molecular formula C36H36N6O3 and a molecular weight of 600.72 g/mol. Its IUPAC name is 8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene.

Molecular Properties

Compound Name8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene
PubChem CID102320160
Molecular FormulaC36H36N6O3
Molecular Weight600.72 g/mol
Exact Mass600.28
IUPAC Name8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene
SMILESCC(C)(C)c1cc2cc(c1)-c1nnc(o1)-c1cc(cc(C(C)(C)C)c1)-c1nnc(o1)-c1cc(cc(C(C)(C)C)c1)-c1nnc-2o1
InChIInChI=1S/C36H36N6O3/c1-34(2,3)25-13-19-10-20(14-25)29-38-40-31(44-29)22-12-24(18-27(16-22)36(7,8)9)33-42-41-32(45-33)23-11-21(30-39-37-28(19)43-30)15-26(17-23)35(4,5)6/h10-18H,1-9H3
InChIKeyHNSZLQMJUOXMRR-UHFFFAOYSA-N
XLogP9.04
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene?
The IUPAC name of 8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene (CID 102320160) is 8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene.
What is the SMILES notation for 8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene?
The canonical SMILES for 8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene is CC(C)(C)c1cc2cc(c1)-c1nnc(o1)-c1cc(cc(C(C)(C)C)c1)-c1nnc(o1)-c1cc(cc(C(C)(C)C)c1)-c1nnc-2o1.
What is the InChIKey of 8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene?
The InChIKey is HNSZLQMJUOXMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O3/c1-34(2,3)25-13-19-10-20(14-25)29-38-40-31(44-29)22-12-24(18-27(16-22)36(7,8)9)33-42-41-32(45-33)23-11-21(30-39-37-28(19)43-30)15-26(17-23)35(4,5)6/h10-18H,1-9H3.
What are the key properties of 8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene?
8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene has a molecular weight of 600.72 g/mol, XLogP of 9.04, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8,17,26-tritert-butyl-29,31,33-trioxa-3,4,12,13,21,22-hexazaheptacyclo[22.3.1.12,5.16,10.111,14.115,19.120,23]tritriaconta-1(28),2,4,6(32),7,9,11,13,15,17,19(30),20,22,24,26-pentadecaene is sourced from PubChem (CID 102320160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).