15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

C39H26N2O — CID 122469189

About 15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (PubChem CID 122469189) has the molecular formula C39H26N2O and a molecular weight of 538.65 g/mol. Its IUPAC name is 15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• PubChem CID: 122469189
• Molecular Formula: C39H26N2O
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.20
• IUPAC Name: 15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• SMILES: CCc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc24)cc1O3
• InChI: InChI=1S/C39H26N2O/c1-2-36-40-32-16-9-17-34-39(32)41(36)33-21-20-27(23-35(33)42-34)38-30-14-7-5-12-28(30)37(29-13-6-8-15-31(29)38)26-19-18-24-10-3-4-11-25(24)22-26/h3-23H,2H2,1H3
• InChIKey: SMFKXXDUNPUDAR-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The IUPAC name of 15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (CID 122469189) is 15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

What is the SMILES notation for 15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The canonical SMILES for 15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is CCc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc24)cc1O3.

What is the InChIKey of 15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The InChIKey is SMFKXXDUNPUDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2O/c1-2-36-40-32-16-9-17-34-39(32)41(36)33-21-20-27(23-35(33)42-34)38-30-14-7-5-12-28(30)37(29-13-6-8-15-31(29)38)26-19-18-24-10-3-4-11-25(24)22-26/h3-23H,2H2,1H3.

What are the key properties of 15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene has a molecular weight of 538.65 g/mol, XLogP of 10.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-5-(10-naphthalen-2-ylanthracen-9-yl)-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is sourced from PubChem (CID 122469189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).