1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran

C50H32O — CID 177108239

About 1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran

1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran (PubChem CID 177108239) has the molecular formula C50H32O and a molecular weight of 681.00 g/mol. Its IUPAC name is 1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran
• PubChem CID: 177108239
• Molecular Formula: C50H32O
• Molecular Weight: 681.00 g/mol
• Exact Mass: 680.45
• IUPAC Name: 1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c([2H])c([2H])c43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C50H32O/c1-4-16-33(17-5-1)44-30-37(50-42-25-12-10-23-40(42)48(35-20-8-3-9-21-35)41-24-11-13-26-43(41)50)31-45(34-18-6-2-7-19-34)49(44)36-28-29-39-38-22-14-15-27-46(38)51-47(39)32-36/h1-32H/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,26D,27D,28D,29D,30D,31D,32D
• InChIKey: DHOUENOGORLJJI-YSXIVWSZSA-N
• XLogP: 14.23
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.00
LogP ≤ 5	14.23
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 1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran (CID 177108239) is 1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c([2H])c([2H])c43)c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran?

The InChIKey is DHOUENOGORLJJI-YSXIVWSZSA-N. The full InChI is InChI=1S/C50H32O/c1-4-16-33(17-5-1)44-30-37(50-42-25-12-10-23-40(42)48(35-20-8-3-9-21-35)41-24-11-13-26-43(41)50)31-45(34-18-6-2-7-19-34)49(44)36-28-29-39-38-22-14-15-27-46(38)51-47(39)32-36/h1-32H/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,26D,27D,28D,29D,30D,31D,32D.

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

1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran has a molecular weight of 681.00 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,8,9-heptadeuterio-7-[3,5-dideuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran is sourced from PubChem (CID 177108239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).