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

C48H30O — CID 167405826

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

1,2,3,4,6,8,9-heptadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 167405826) has the molecular formula C48H30O and a molecular weight of 648.93 g/mol. Its IUPAC name is 1,2,3,4,6,8,9-heptadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,8,9-heptadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 167405826
• Molecular Formula: C48H30O
• Molecular Weight: 648.93 g/mol
• Exact Mass: 648.39
• IUPAC Name: 1,2,3,4,6,8,9-heptadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C48H30O/c1-2-12-37-32(10-1)11-9-18-38(37)33-22-26-35(27-23-33)48-43-16-5-3-14-41(43)47(42-15-4-6-17-44(42)48)34-24-20-31(21-25-34)36-28-29-40-39-13-7-8-19-45(39)49-46(40)30-36/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,22D,23D,26D,27D,28D,29D,30D
• InChIKey: BOTAYINPODXXOF-XSPZAAHSSA-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	648.93
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 1,2,3,4,6,8,9-heptadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (CID 167405826) is 1,2,3,4,6,8,9-heptadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,8,9-heptadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c([2H])c65)c4[2H])cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1c([2H])c([2H])c([2H])c2c([2H])c([2H])c([2H])c([2H])c12.

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

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

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

1,2,3,4,6,8,9-heptadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 648.93 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 1,2,3,4,6,8,9-heptadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 167405826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).