5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene

C35H18Al2N2O3 — CID 163655896

IUPAC5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene
SMILESc1ccc2c(c1)Oc1cccc3c1[Al]2c1nc2c(cc1O3)[Al]1c3c(cccc3-n3c4ccccc4c4cccc1c43)O2
InChIInChI=1S/C35H18N2O3.2Al/c1-2-11-26(12-3-1)38-28-14-9-15-29(23-28)39-30-20-21-35(36-24-30)40-27-13-8-10-25(22-27)37-33-18-6-4-16-31(33)32-17-5-7-19-34(32)37;;/h1-11,13-18,20H;;
InChIKeyXTJSRKIMCTYSID-UHFFFAOYSA-N
MW568.50 g/mol
LogP3.84
Rot. Bonds

About 5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene

5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene (PubChem CID 163655896) has the molecular formula C35H18Al2N2O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene.

Molecular Properties

Compound Name5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene
PubChem CID163655896
Molecular FormulaC35H18Al2N2O3
Molecular Weight568.50 g/mol
Exact Mass568.09
IUPAC Name5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene
SMILESc1ccc2c(c1)Oc1cccc3c1[Al]2c1nc2c(cc1O3)[Al]1c3c(cccc3-n3c4ccccc4c4cccc1c43)O2
InChIInChI=1S/C35H18N2O3.2Al/c1-2-11-26(12-3-1)38-28-14-9-15-29(23-28)39-30-20-21-35(36-24-30)40-27-13-8-10-25(22-27)37-33-18-6-4-16-31(33)32-17-5-7-19-34(32)37;;/h1-11,13-18,20H;;
InChIKeyXTJSRKIMCTYSID-UHFFFAOYSA-N
XLogP3.84
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene?
The IUPAC name of 5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene (CID 163655896) is 5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene.
What is the SMILES notation for 5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene?
The canonical SMILES for 5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene is c1ccc2c(c1)Oc1cccc3c1[Al]2c1nc2c(cc1O3)[Al]1c3c(cccc3-n3c4ccccc4c4cccc1c43)O2.
What is the InChIKey of 5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene?
The InChIKey is XTJSRKIMCTYSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H18N2O3.2Al/c1-2-11-26(12-3-1)38-28-14-9-15-29(23-28)39-30-20-21-35(36-24-30)40-27-13-8-10-25(22-27)37-33-18-6-4-16-31(33)32-17-5-7-19-34(32)37;;/h1-11,13-18,20H;;.
What are the key properties of 5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene?
5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene has a molecular weight of 568.50 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,22-trioxa-20,28-diaza-1,18-dialuminaundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene is sourced from PubChem (CID 163655896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).