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

C48H30O — CID 170690470

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]-4-phenyldibenzofuran (PubChem CID 170690470) has the molecular formula C48H30O and a molecular weight of 635.85 g/mol. Its IUPAC name is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]-4-phenyldibenzofuran.

Molecular Properties

• Compound Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]-4-phenyldibenzofuran
• PubChem CID: 170690470
• Molecular Formula: C48H30O
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.31
• IUPAC Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]-4-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3ccccc3c2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc(-c4ccccc4)c4oc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-15-31(16-4-1)36-28-27-33-19-7-8-20-35(33)46(36)47-40-24-11-9-22-38(40)45(39-23-10-12-25-41(39)47)34-29-42(32-17-5-2-6-18-32)48-43(30-34)37-21-13-14-26-44(37)49-48/h1-30H/i1D,3D,4D,9D,10D,11D,12D,15D,16D,22D,23D,24D,25D
• InChIKey: ZMRSSCVZERAXMR-UPZGXBJQSA-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	635.85
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-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]-4-phenyldibenzofuran?

The IUPAC name of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]-4-phenyldibenzofuran (CID 170690470) is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]-4-phenyldibenzofuran.

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

The canonical SMILES for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]-4-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3ccccc3c2-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc(-c4ccccc4)c4oc5ccccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is ZMRSSCVZERAXMR-UPZGXBJQSA-N. The full InChI is InChI=1S/C48H30O/c1-3-15-31(16-4-1)36-28-27-33-19-7-8-20-35(33)46(36)47-40-24-11-9-22-38(40)45(39-23-10-12-25-41(39)47)34-29-42(32-17-5-2-6-18-32)48-43(30-34)37-21-13-14-26-44(37)49-48/h1-30H/i1D,3D,4D,9D,10D,11D,12D,15D,16D,22D,23D,24D,25D.

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]-4-phenyldibenzofuran has a molecular weight of 635.85 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-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]-4-phenyldibenzofuran is sourced from PubChem (CID 170690470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).