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

C40H24O — CID 171044893

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

12-[7-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 171044893) has the molecular formula C40H24O and a molecular weight of 525.66 g/mol. Its IUPAC name is 12-[7-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-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-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 171044893
• Molecular Formula: C40H24O
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.21
• IUPAC Name: 12-[7-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3cc(-c4ccc5c6c(cccc46)-c4ccccc4O5)ccc3cc3c2ccc2ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C40H24O/c1-2-10-26(11-3-1)39-34-20-19-25-9-4-5-12-29(25)36(34)24-28-18-17-27(23-35(28)39)30-21-22-38-40-32(30)14-8-15-33(40)31-13-6-7-16-37(31)41-38/h1-24H/i1D,2D,3D,10D,11D
• InChIKey: YTHFOZBWLCBLQT-PDNVFQDQSA-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	525.66
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 12-[7-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-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-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 171044893) is 12-[7-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-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-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-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-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is [2H]c1c([2H])c([2H])c(-c2c3cc(-c4ccc5c6c(cccc46)-c4ccccc4O5)ccc3cc3c2ccc2ccccc23)c([2H])c1[2H].

What is the InChIKey of 12-[7-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-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 YTHFOZBWLCBLQT-PDNVFQDQSA-N. The full InChI is InChI=1S/C40H24O/c1-2-10-26(11-3-1)39-34-20-19-25-9-4-5-12-29(25)36(34)24-28-18-17-27(23-35(28)39)30-21-22-38-40-32(30)14-8-15-33(40)31-13-6-7-16-37(31)41-38/h1-24H/i1D,2D,3D,10D,11D.

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

12-[7-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-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 525.66 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 12-[7-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-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 171044893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).