6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene

C48H30O — CID 170089462

About 6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene

6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene (PubChem CID 170089462) has the molecular formula C48H30O and a molecular weight of 622.77 g/mol. Its IUPAC name is 6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene.

Molecular Properties

• Compound Name: 6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene
• PubChem CID: 170089462
• Molecular Formula: C48H30O
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.23
• IUPAC Name: 6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene
• SMILES: C1=c2oc3cccc4c(-c5c6ccccc6c(-c6cccc7cc(-c8ccc9ccccc9c8)ccc67)c6ccccc56)cc(c2c34)CC1
• InChI: InChI=1S/C48H30O/c1-2-11-30-26-31(23-22-29(30)10-1)32-24-25-35-33(27-32)12-7-18-36(35)46-37-14-3-5-16-39(37)47(40-17-6-4-15-38(40)46)42-28-34-13-8-20-43-45(34)48-41(42)19-9-21-44(48)49-43/h1-7,9-12,14-28H,8,13H2
• InChIKey: GGJZLKFWYKDGPD-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	12.65
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 6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene?

The IUPAC name of 6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene (CID 170089462) is 6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene.

What is the SMILES notation for 6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene?

The canonical SMILES for 6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene is C1=c2oc3cccc4c(-c5c6ccccc6c(-c6cccc7cc(-c8ccc9ccccc9c8)ccc67)c6ccccc56)cc(c2c34)CC1.

What is the InChIKey of 6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene?

The InChIKey is GGJZLKFWYKDGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30O/c1-2-11-30-26-31(23-22-29(30)10-1)32-24-25-35-33(27-32)12-7-18-36(35)46-37-14-3-5-16-39(37)47(40-17-6-4-15-38(40)46)42-28-34-13-8-20-43-45(34)48-41(42)19-9-21-44(48)49-43/h1-7,9-12,14-28H,8,13H2.

What are the key properties of 6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene?

6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene has a molecular weight of 622.77 g/mol, XLogP of 12.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-(6-naphthalen-2-ylnaphthalen-1-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,11,13-hexaene is sourced from PubChem (CID 170089462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).