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

C48H30O — CID 171420995

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

4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 171420995) has the molecular formula C48H30O and a molecular weight of 635.85 g/mol. Its IUPAC name is 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 171420995
• Molecular Formula: C48H30O
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.31
• IUPAC Name: 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-c5cccc6c5oc5ccccc56)c4)c4c([2H])c([2H])c([2H])c([2H])c34)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-14-31(15-3-1)34-28-29-43(37-19-5-4-18-36(34)37)47-41-23-8-6-21-39(41)46(40-22-7-9-24-42(40)47)33-17-12-16-32(30-33)35-25-13-26-44-38-20-10-11-27-45(38)49-48(35)44/h1-30H/i1D,2D,3D,6D,7D,8D,9D,14D,15D,21D,22D,23D,24D
• InChIKey: BUWSPOYCBKKICH-HJISOPIUSA-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 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran (CID 171420995) is 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc(-c5cccc6c5oc5ccccc56)c4)c4c([2H])c([2H])c([2H])c([2H])c34)c3ccccc23)c([2H])c1[2H].

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

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

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

4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran 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 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 171420995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).