4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C40H24O — CID 171045026

About 4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 171045026) has the molecular formula C40H24O and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 171045026
• Molecular Formula: C40H24O
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.18
• IUPAC Name: 4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: c1ccc(-c2c3cc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)ccc3cc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C40H24O/c1-2-9-26(10-3-1)39-33-20-18-25-8-4-5-13-31(25)35(33)24-30-17-16-28(22-34(30)39)29-19-21-37-36(23-29)32-14-6-11-27-12-7-15-38(41-37)40(27)32/h1-24H
• InChIKey: CYEGAJGGQPRCMY-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 4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 171045026) is 4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1ccc(-c2c3cc(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)ccc3cc3c2ccc2ccccc23)cc1.

What is the InChIKey of 4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

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

What are the key properties of 4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-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 4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 171045026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).