4-[10-(3-phenylnaphthalen-1-yl)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

C46H28O — CID 176590301

About 4-[10-(3-phenylnaphthalen-1-yl)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-[10-(3-phenylnaphthalen-1-yl)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 176590301) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-[10-(3-phenylnaphthalen-1-yl)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-[10-(3-phenylnaphthalen-1-yl)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: 176590301
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 4-[10-(3-phenylnaphthalen-1-yl)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(-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)c4ccccc34)c3ccccc3c2)cc1
• InChI: InChI=1S/C46H28O/c1-2-12-29(13-3-1)33-26-31-14-4-5-17-34(31)41(28-33)46-37-20-8-6-18-35(37)44(36-19-7-9-21-38(36)46)32-24-25-42-40(27-32)39-22-10-15-30-16-11-23-43(47-42)45(30)39/h1-28H
• InChIKey: JZVVJCUGIYXNNU-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-(3-phenylnaphthalen-1-yl)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-[10-(3-phenylnaphthalen-1-yl)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 176590301) is 4-[10-(3-phenylnaphthalen-1-yl)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-[10-(3-phenylnaphthalen-1-yl)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-[10-(3-phenylnaphthalen-1-yl)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(-c2cc(-c3c4ccccc4c(-c4ccc5c(c4)-c4cccc6cccc(c46)O5)c4ccccc34)c3ccccc3c2)cc1.

What is the InChIKey of 4-[10-(3-phenylnaphthalen-1-yl)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 JZVVJCUGIYXNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O/c1-2-12-29(13-3-1)33-26-31-14-4-5-17-34(31)41(28-33)46-37-20-8-6-18-35(37)44(36-19-7-9-21-38(36)46)32-24-25-42-40(27-32)39-22-10-15-30-16-11-23-43(47-42)45(30)39/h1-28H.

What are the key properties of 4-[10-(3-phenylnaphthalen-1-yl)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-[10-(3-phenylnaphthalen-1-yl)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 596.73 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(3-phenylnaphthalen-1-yl)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 176590301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).