30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene

C29H16N2O — CID 139435876

About 30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene

30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene (PubChem CID 139435876) has the molecular formula C29H16N2O and a molecular weight of 408.46 g/mol. Its IUPAC name is 30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene.

Molecular Properties

• Compound Name: 30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene
• PubChem CID: 139435876
• Molecular Formula: C29H16N2O
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.13
• IUPAC Name: 30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene
• SMILES: c1ccc2c(c1)ccc1c3cc4c(cc3n3c5ccccc5nc3c21)oc1ccccc14
• InChI: InChI=1S/C29H16N2O/c1-2-8-18-17(7-1)13-14-20-21-15-22-19-9-3-6-12-26(19)32-27(22)16-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20/h1-16H
• InChIKey: QIGZCTIBQLTDEK-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 30.44 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene?

The IUPAC name of 30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene (CID 139435876) is 30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene.

What is the SMILES notation for 30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene?

The canonical SMILES for 30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene is c1ccc2c(c1)ccc1c3cc4c(cc3n3c5ccccc5nc3c21)oc1ccccc14.

What is the InChIKey of 30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene?

The InChIKey is QIGZCTIBQLTDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2O/c1-2-8-18-17(7-1)13-14-20-21-15-22-19-9-3-6-12-26(19)32-27(22)16-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20/h1-16H.

What are the key properties of 30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene?

30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene has a molecular weight of 408.46 g/mol, XLogP of 7.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene is sourced from PubChem (CID 139435876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).