30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene

C30H17NO — CID 139436331

About 30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene

30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene (PubChem CID 139436331) has the molecular formula C30H17NO and a molecular weight of 407.47 g/mol. Its IUPAC name is 30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene.

Molecular Properties

• Compound Name: 30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene
• PubChem CID: 139436331
• Molecular Formula: C30H17NO
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.13
• IUPAC Name: 30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene
• SMILES: c1ccc2c(c1)ccc1c2c2cc3oc4ccccc4c3cc2n2cc3ccccc3c12
• InChI: InChI=1S/C30H17NO/c1-3-9-20-18(7-1)13-14-23-29(20)25-16-28-24(22-11-5-6-12-27(22)32-28)15-26(25)31-17-19-8-2-4-10-21(19)30(23)31/h1-17H
• InChIKey: QMSXXNBCQJVBDP-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 17.55 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene?

The IUPAC name of 30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene (CID 139436331) is 30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene.

What is the SMILES notation for 30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene?

The canonical SMILES for 30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene is c1ccc2c(c1)ccc1c2c2cc3oc4ccccc4c3cc2n2cc3ccccc3c12.

What is the InChIKey of 30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene?

The InChIKey is QMSXXNBCQJVBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17NO/c1-3-9-20-18(7-1)13-14-23-29(20)25-16-28-24(22-11-5-6-12-27(22)32-28)15-26(25)31-17-19-8-2-4-10-21(19)30(23)31/h1-17H.

What are the key properties of 30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene?

30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene has a molecular weight of 407.47 g/mol, XLogP of 8.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 30-oxa-20-azaoctacyclo[19.11.0.02,11.03,8.012,20.013,18.023,31.024,29]dotriaconta-1(21),2(11),3,5,7,9,12,14,16,18,22,24,26,28,31-pentadecaene is sourced from PubChem (CID 139436331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).