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

C41H28O — CID 157199976

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran (PubChem CID 157199976) has the molecular formula C41H28O and a molecular weight of 551.77 g/mol. Its IUPAC name is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran
• PubChem CID: 157199976
• Molecular Formula: C41H28O
• Molecular Weight: 551.77 g/mol
• Exact Mass: 551.31
• IUPAC Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5oc6ccccc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c1C2(C)C
• InChI: InChI=1S/C41H28O/c1-41(2)33-21-9-7-17-29(33)39-31(19-11-22-34(39)41)37-25-13-3-5-15-27(25)38(28-16-6-4-14-26(28)37)32-20-12-24-36-40(32)30-18-8-10-23-35(30)42-36/h3-24H,1-2H3/i3D,4D,5D,6D,7D,9D,11D,13D,14D,15D,16D,17D,19D,21D,22D
• InChIKey: KXUPKXQKMDLFCV-SNTFUGTLSA-N
• XLogP: 11.53
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.77
LogP ≤ 5	11.53
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-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran (CID 157199976) is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5oc6ccccc6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c1C2(C)C.

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

The InChIKey is KXUPKXQKMDLFCV-SNTFUGTLSA-N. The full InChI is InChI=1S/C41H28O/c1-41(2)33-21-9-7-17-29(33)39-31(19-11-22-34(39)41)37-25-13-3-5-15-27(25)38(28-16-6-4-14-26(28)37)32-20-12-24-36-40(32)30-18-8-10-23-35(30)42-36/h3-24H,1-2H3/i3D,4D,5D,6D,7D,9D,11D,13D,14D,15D,16D,17D,19D,21D,22D.

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 551.77 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,2,3,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-4-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 157199976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).