1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran

C43H28O — CID 167405251

About 1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran

1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 167405251) has the molecular formula C43H28O and a molecular weight of 586.85 g/mol. Its IUPAC name is 1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 167405251
• Molecular Formula: C43H28O
• Molecular Weight: 586.85 g/mol
• Exact Mass: 586.38
• IUPAC Name: 1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(Cc6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c([2H])c4c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C43H28O/c1-2-11-28(12-3-1)30-22-24-41-40(25-30)36-23-21-32(27-42(36)44-41)43-37-19-8-6-17-34(37)39(35-18-7-9-20-38(35)43)26-31-15-10-14-29-13-4-5-16-33(29)31/h1-25,27H,26H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,27D
• InChIKey: CZDVHYXXKUMJAC-YORLSYAFSA-N
• XLogP: 11.97
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.85
LogP ≤ 5	11.97
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 1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 167405251) is 1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

What is the SMILES notation for 1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The canonical SMILES for 1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3oc4c([2H])c(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(Cc6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)c6c([2H])c([2H])c([2H])c([2H])c56)c([2H])c([2H])c4c3c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The InChIKey is CZDVHYXXKUMJAC-YORLSYAFSA-N. The full InChI is InChI=1S/C43H28O/c1-2-11-28(12-3-1)30-22-24-41-40(25-30)36-23-21-32(27-42(36)44-41)43-37-19-8-6-17-34(37)39(35-18-7-9-20-38(35)43)26-31-15-10-14-29-13-4-5-16-33(29)31/h1-25,27H,26H2/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,27D.

What are the key properties of 1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 586.85 g/mol, XLogP of 11.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,6,7,9-hexadeuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)methyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 167405251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).