5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene

C41H23Al2N3O2 — CID 163655899

About 5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene

5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene (PubChem CID 163655899) has the molecular formula C41H23Al2N3O2 and a molecular weight of 643.62 g/mol. Its IUPAC name is 5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene.

Molecular Properties

• Compound Name: 5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene
• PubChem CID: 163655899
• Molecular Formula: C41H23Al2N3O2
• Molecular Weight: 643.62 g/mol
• Exact Mass: 643.14
• IUPAC Name: 5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene
• SMILES: c1ccc(N2c3cc4c(nc3[Al]3c5ccccc5Oc5cccc2c53)Oc2cccc3c2[Al]4c2cccc4c5ccccc5n-3c24)cc1
• InChI: InChI=1S/C41H23N3O2.2Al/c1-3-13-30(14-4-1)43(31-15-11-19-35(27-31)45-34-17-5-2-6-18-34)33-25-26-41(42-29-33)46-36-20-12-16-32(28-36)44-39-23-9-7-21-37(39)38-22-8-10-24-40(38)44;;/h1-17,19-23,25H
• InChIKey: QIEDYLQJMROGKB-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene?

The IUPAC name of 5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene (CID 163655899) is 5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene.

What is the SMILES notation for 5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene?

The canonical SMILES for 5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene is c1ccc(N2c3cc4c(nc3[Al]3c5ccccc5Oc5cccc2c53)Oc2cccc3c2[Al]4c2cccc4c5ccccc5n-3c24)cc1.

What is the InChIKey of 5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene?

The InChIKey is QIEDYLQJMROGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3O2.2Al/c1-3-13-30(14-4-1)43(31-15-11-19-35(27-31)45-34-17-5-2-6-18-34)33-25-26-41(42-29-33)46-36-20-12-16-32(28-36)44-39-23-9-7-21-37(39)38-22-8-10-24-40(38)44;;/h1-17,19-23,25H;;.

What are the key properties of 5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene?

5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene has a molecular weight of 643.62 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-11,22-dioxa-5,20,28-triaza-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(42),7,9,12,14,16,19,23,25,27(40),29,31,33,35(41),36,38-octadecaene is sourced from PubChem (CID 163655899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).