12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C42H24O — CID 171044941

About 12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 171044941) has the molecular formula C42H24O and a molecular weight of 544.65 g/mol. Its IUPAC name is 12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 171044941
• Molecular Formula: C42H24O
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.18
• IUPAC Name: 12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: c1ccc2c(c1)Oc1ccc(-c3cccc4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc34)c3cccc-2c13
• InChI: InChI=1S/C42H24O/c1-2-13-38-33(9-1)35-12-5-11-34-32(22-23-39(43-38)42(34)35)31-10-4-6-25-14-17-29(24-37(25)31)30-20-18-28-16-15-26-7-3-8-27-19-21-36(30)41(28)40(26)27/h1-24H
• InChIKey: RREQKTQOCGSPAB-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 171044941) is 12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1ccc2c(c1)Oc1ccc(-c3cccc4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc34)c3cccc-2c13.

What is the InChIKey of 12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is RREQKTQOCGSPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24O/c1-2-13-38-33(9-1)35-12-5-11-34-32(22-23-39(43-38)42(34)35)31-10-4-6-25-14-17-29(24-37(25)31)30-20-18-28-16-15-26-7-3-8-27-19-21-36(30)41(28)40(26)27/h1-24H.

What are the key properties of 12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 544.65 g/mol, XLogP of 12.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 171044941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).