3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C40H24O — CID 171045452

About 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 171045452) has the molecular formula C40H24O and a molecular weight of 544.78 g/mol. Its IUPAC name is 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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: 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 171045452
• Molecular Formula: C40H24O
• Molecular Weight: 544.78 g/mol
• Exact Mass: 544.33
• IUPAC Name: 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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])c2c(c1[2H])Oc1c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c5c4c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])c3c([2H])c([2H])c([2H])c-2c13
• InChI: InChI=1S/C40H24O/c1-3-10-29-25(8-1)20-21-35-36(29)24-28-9-2-4-11-31(28)39(35)27-18-16-26(17-19-27)30-22-23-38-40-33(30)13-7-14-34(40)32-12-5-6-15-37(32)41-38/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: PXSJWAWGJXIKIN-ZGGARASKSA-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	544.78
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 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 171045452) is 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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])c2c(c1[2H])Oc1c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c5c4c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])c3c([2H])c([2H])c([2H])c-2c13.

What is the InChIKey of 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

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

What are the key properties of 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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 544.78 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 3,4,5,6,10,11,14,15,16-nonadeuterio-12-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,8,9,10,11,12-undecadeuteriobenzo[a]anthracen-7-yl)phenyl]-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 171045452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).