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

C48H30O — CID 167406011

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

2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-8-phenyldibenzofuran (PubChem CID 167406011) has the molecular formula C48H30O and a molecular weight of 641.88 g/mol. Its IUPAC name is 2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-8-phenyldibenzofuran.

Molecular Properties

• Compound Name: 2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-8-phenyldibenzofuran
• PubChem CID: 167406011
• Molecular Formula: C48H30O
• Molecular Weight: 641.88 g/mol
• Exact Mass: 641.35
• IUPAC Name: 2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-8-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4c([2H])c(-c5ccc6oc7ccc(-c8ccccc8)cc7c6c5)c([2H])c([2H])c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-11-31(12-4-1)36-23-25-45-43(29-36)44-30-37(24-26-46(44)49-45)34-19-20-35-28-38(22-21-33(35)27-34)48-41-17-9-7-15-39(41)47(32-13-5-2-6-14-32)40-16-8-10-18-42(40)48/h1-30H/i2D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,27D,28D
• InChIKey: VQOFQOBIKISVSF-CGPRCWGESA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.88
LogP ≤ 5	13.71
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 2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-8-phenyldibenzofuran?

The IUPAC name of 2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-8-phenyldibenzofuran (CID 167406011) is 2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-8-phenyldibenzofuran.

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

The canonical SMILES for 2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-8-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c4c([2H])c(-c5ccc6oc7ccc(-c8ccccc8)cc7c6c5)c([2H])c([2H])c4c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is VQOFQOBIKISVSF-CGPRCWGESA-N. The full InChI is InChI=1S/C48H30O/c1-3-11-31(12-4-1)36-23-25-45-43(29-36)44-30-37(24-26-46(44)49-45)34-19-20-35-28-38(22-21-33(35)27-34)48-41-17-9-7-15-39(41)47(32-13-5-2-6-14-32)40-16-8-10-18-42(40)48/h1-30H/i2D,5D,6D,7D,8D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,27D,28D.

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

2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-8-phenyldibenzofuran has a molecular weight of 641.88 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-8-phenyldibenzofuran is sourced from PubChem (CID 167406011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).