12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene

C42H23N3O — CID 171595274

About 12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene

12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene (PubChem CID 171595274) has the molecular formula C42H23N3O and a molecular weight of 585.67 g/mol. Its IUPAC name is 12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene.

Molecular Properties

• Compound Name: 12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene
• PubChem CID: 171595274
• Molecular Formula: C42H23N3O
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.18
• IUPAC Name: 12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cccc3c2n4c2cccc4c5c6c(ccc5n3c42)oc2ccccc26)cc1
• InChI: InChI=1S/C42H23N3O/c1-2-10-24(11-3-1)43-31-16-6-4-12-25(31)29-22-36-30(23-35(29)43)26-14-8-17-33-41(26)45(36)34-18-9-15-28-39-32(44(33)42(28)34)20-21-38-40(39)27-13-5-7-19-37(27)46-38/h1-23H
• InChIKey: WUEUNLKUKWYBSV-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 26.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene?

The IUPAC name of 12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene (CID 171595274) is 12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene.

What is the SMILES notation for 12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene?

The canonical SMILES for 12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cccc3c2n4c2cccc4c5c6c(ccc5n3c42)oc2ccccc26)cc1.

What is the InChIKey of 12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene?

The InChIKey is WUEUNLKUKWYBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3O/c1-2-10-24(11-3-1)43-31-16-6-4-12-25(31)29-22-36-30(23-35(29)43)26-14-8-17-33-41(26)45(36)34-18-9-15-28-39-32(44(33)42(28)34)20-21-38-40(39)27-13-5-7-19-37(27)46-38/h1-23H.

What are the key properties of 12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene?

12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene has a molecular weight of 585.67 g/mol, XLogP of 11.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-phenyl-26-oxa-2,12,21-triazaundecacyclo[19.17.1.12,16.03,15.05,13.06,11.022,34.025,33.027,32.035,39.020,40]tetraconta-1(38),3(15),4,6,8,10,13,16(40),17,19,22(34),23,25(33),27,29,31,35(39),36-octadecaene is sourced from PubChem (CID 171595274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).