6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene

C32H17N3O — CID 129092528

About 6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene

6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene (PubChem CID 129092528) has the molecular formula C32H17N3O and a molecular weight of 459.51 g/mol. Its IUPAC name is 6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene
• PubChem CID: 129092528
• Molecular Formula: C32H17N3O
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.14
• IUPAC Name: 6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene
• SMILES: c1ccc(-c2ccc3c(c2)oc2c3cc3c4ccccc4n4c5nc6ccccc6nc5c2c34)cc1
• InChI: InChI=1S/C32H17N3O/c1-2-8-18(9-3-1)19-14-15-21-23-17-22-20-10-4-7-13-26(20)35-30(22)28(31(23)36-27(21)16-19)29-32(35)34-25-12-6-5-11-24(25)33-29/h1-17H
• InChIKey: OLBXIIRQZCIBFA-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 43.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene?

The IUPAC name of 6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene (CID 129092528) is 6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene?

The canonical SMILES for 6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene is c1ccc(-c2ccc3c(c2)oc2c3cc3c4ccccc4n4c5nc6ccccc6nc5c2c34)cc1.

What is the InChIKey of 6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene?

The InChIKey is OLBXIIRQZCIBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3O/c1-2-8-18(9-3-1)19-14-15-21-23-17-22-20-10-4-7-13-26(20)35-30(22)28(31(23)36-27(21)16-19)29-32(35)34-25-12-6-5-11-24(25)33-29/h1-17H.

What are the key properties of 6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene?

6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene has a molecular weight of 459.51 g/mol, XLogP of 8.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4(9),5,7,11,13,15,17,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 129092528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).