4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C42H24O — CID 171045031

About 4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 171045031) has the molecular formula C42H24O and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• PubChem CID: 171045031
• Molecular Formula: C42H24O
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.24
• IUPAC Name: 4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• SMILES: [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc5c6c(cccc46)-c4cc(-c6cccc7ccccc67)ccc4O5)c4c([2H])c([2H])c(c1[2H])c2c34
• InChI: InChI=1S/C42H24O/c1-2-10-30-25(6-1)7-4-11-31(30)29-18-22-38-37(24-29)35-13-5-12-34-33(21-23-39(43-38)42(34)35)32-19-16-28-15-14-26-8-3-9-27-17-20-36(32)41(28)40(26)27/h1-24H/i3D,8D,9D,14D,15D,16D,17D,19D,20D
• InChIKey: GBZZOKDCEUMBCW-WYYFLCOGSA-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	553.71
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 4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The IUPAC name of 4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 171045031) is 4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

What is the SMILES notation for 4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The canonical SMILES for 4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(-c4ccc5c6c(cccc46)-c4cc(-c6cccc7ccccc67)ccc4O5)c4c([2H])c([2H])c(c1[2H])c2c34.

What is the InChIKey of 4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The InChIKey is GBZZOKDCEUMBCW-WYYFLCOGSA-N. The full InChI is InChI=1S/C42H24O/c1-2-10-30-25(6-1)7-4-11-31(30)29-18-22-38-37(24-29)35-13-5-12-34-33(21-23-39(43-38)42(34)35)32-19-16-28-15-14-26-8-3-9-27-17-20-36(32)41(28)40(26)27/h1-24H/i3D,8D,9D,14D,15D,16D,17D,19D,20D.

What are the key properties of 4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene has a molecular weight of 553.71 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 4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is sourced from PubChem (CID 171045031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).