14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

C40H24O — CID 171044632

About 14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 171044632) has the molecular formula C40H24O and a molecular weight of 520.63 g/mol. Its IUPAC name is 14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• PubChem CID: 171044632
• Molecular Formula: C40H24O
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.18
• IUPAC Name: 14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
• SMILES: c1ccc(-c2c3cccc(-c4ccc5c6c(cccc46)Oc4ccccc4-5)c3cc3ccc4ccccc4c23)cc1
• InChI: InChI=1S/C40H24O/c1-2-11-26(12-3-1)38-33-16-8-15-29(35(33)24-27-21-20-25-10-4-5-13-28(25)39(27)38)30-22-23-34-31-14-6-7-18-36(31)41-37-19-9-17-32(30)40(34)37/h1-24H
• InChIKey: HRHIZQPJEWOIPJ-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The IUPAC name of 14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 171044632) is 14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

What is the SMILES notation for 14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The canonical SMILES for 14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is c1ccc(-c2c3cccc(-c4ccc5c6c(cccc46)Oc4ccccc4-5)c3cc3ccc4ccccc4c23)cc1.

What is the InChIKey of 14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

The InChIKey is HRHIZQPJEWOIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24O/c1-2-11-26(12-3-1)38-33-16-8-15-29(35(33)24-27-21-20-25-10-4-5-13-28(25)39(27)38)30-22-23-34-31-14-6-7-18-36(31)41-37-19-9-17-32(30)40(34)37/h1-24H.

What are the key properties of 14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?

14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene has a molecular weight of 520.63 g/mol, XLogP of 11.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 171044632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).