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

C47H32O — CID 159302705

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

1,2,3,4,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 159302705) has the molecular formula C47H32O and a molecular weight of 638.93 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 159302705
• Molecular Formula: C47H32O
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.41
• IUPAC Name: 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c6oc7c([2H])c([2H])c([2H])c([2H])c7c56)c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c1C2(C)C
• InChI: InChI=1S/C47H32O/c1-47(2)40-19-9-7-12-33(40)39-28-31(26-27-41(39)47)45-36-15-5-3-13-34(36)44(35-14-4-6-16-37(35)45)30-24-22-29(23-25-30)32-18-11-21-43-46(32)38-17-8-10-20-42(38)48-43/h3-28H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: GUDUNSQPYSDOOA-GJDOBCDVSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	13.20
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 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]dibenzofuran (CID 159302705) is 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c6oc7c([2H])c([2H])c([2H])c([2H])c7c56)c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c1C2(C)C.

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

The InChIKey is GUDUNSQPYSDOOA-GJDOBCDVSA-N. The full InChI is InChI=1S/C47H32O/c1-47(2)40-19-9-7-12-33(40)39-28-31(26-27-41(39)47)45-36-15-5-3-13-34(36)44(35-14-4-6-16-37(35)45)30-24-22-29(23-25-30)32-18-11-21-43-46(32)38-17-8-10-20-42(38)48-43/h3-28H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

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

1,2,3,4,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 638.93 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8-heptadeuterio-9-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 159302705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).