15-ethyl-4-[10-(3-phenylphenyl)anthracen-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

C41H28N2O — CID 122469378

About 15-ethyl-4-[10-(3-phenylphenyl)anthracen-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-4-[10-(3-phenylphenyl)anthracen-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 122469378) has the molecular formula C41H28N2O and a molecular weight of 564.69 g/mol. Its IUPAC name is 15-ethyl-4-[10-(3-phenylphenyl)anthracen-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-4-[10-(3-phenylphenyl)anthracen-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: 122469378
• Molecular Formula: C41H28N2O
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.22
• IUPAC Name: 15-ethyl-4-[10-(3-phenylphenyl)anthracen-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-c1cc(-c2c4ccccc4c(-c4cccc(-c5ccccc5)c4)c4ccccc24)ccc1O3
• InChI: InChI=1S/C41H28N2O/c1-2-38-42-34-20-11-21-37-41(34)43(38)35-25-29(22-23-36(35)44-37)40-32-18-8-6-16-30(32)39(31-17-7-9-19-33(31)40)28-15-10-14-27(24-28)26-12-4-3-5-13-26/h3-25H,2H2,1H3
• InChIKey: GCEDZSAXJVXEEQ-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	11.00
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-4-[10-(3-phenylphenyl)anthracen-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-4-[10-(3-phenylphenyl)anthracen-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 122469378) is 15-ethyl-4-[10-(3-phenylphenyl)anthracen-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-4-[10-(3-phenylphenyl)anthracen-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-4-[10-(3-phenylphenyl)anthracen-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-c1cc(-c2c4ccccc4c(-c4cccc(-c5ccccc5)c4)c4ccccc24)ccc1O3.

What is the InChIKey of 15-ethyl-4-[10-(3-phenylphenyl)anthracen-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 GCEDZSAXJVXEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2O/c1-2-38-42-34-20-11-21-37-41(34)43(38)35-25-29(22-23-36(35)44-37)40-32-18-8-6-16-30(32)39(31-17-7-9-19-33(31)40)28-15-10-14-27(24-28)26-12-4-3-5-13-26/h3-25H,2H2,1H3.

What are the key properties of 15-ethyl-4-[10-(3-phenylphenyl)anthracen-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-4-[10-(3-phenylphenyl)anthracen-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 564.69 g/mol, XLogP of 11.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-4-[10-(3-phenylphenyl)anthracen-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 122469378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).