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

C48H30O — CID 170663134

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

1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 170663134) has the molecular formula C48H30O and a molecular weight of 639.87 g/mol. Its IUPAC name is 1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 170663134
• Molecular Formula: C48H30O
• Molecular Weight: 639.87 g/mol
• Exact Mass: 639.34
• IUPAC Name: 1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c([2H])c(-c5c6ccccc6c(-c6c([2H])c([2H])c7c([2H])c(-c8ccccc8)c([2H])c([2H])c7c6[2H])c6ccccc56)c43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-12-31(13-4-1)33-22-23-35-29-37(25-24-34(35)28-33)46-38-16-7-9-18-40(38)47(41-19-10-8-17-39(41)46)43-20-11-21-44-48(43)42-27-26-36(30-45(42)49-44)32-14-5-2-6-15-32/h1-30H/i2D,5D,6D,11D,14D,15D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: UHTAMDLOLVQLHB-HPCNCIDXSA-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	639.87
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 1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 170663134) is 1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c([2H])c(-c5c6ccccc6c(-c6c([2H])c([2H])c7c([2H])c(-c8ccccc8)c([2H])c([2H])c7c6[2H])c6ccccc56)c43)c2[2H])c([2H])c1[2H].

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

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

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

1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 639.87 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 1,2,4,6,7,8-hexadeuterio-9-[10-(1,3,4,5,7,8-hexadeuterio-6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 170663134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).