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

C51H34 — CID 164737881

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

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(9,9-diphenylfluoren-2-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (PubChem CID 164737881) has the molecular formula C51H34 and a molecular weight of 659.91 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(9,9-diphenylfluoren-2-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(9,9-diphenylfluoren-2-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• PubChem CID: 164737881
• Molecular Formula: C51H34
• Molecular Weight: 659.91 g/mol
• Exact Mass: 659.35
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(9,9-diphenylfluoren-2-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C51H34/c1-4-16-36(17-5-1)49-43-23-10-12-25-45(43)50(46-26-13-11-24-44(46)49)37-30-28-35(29-31-37)38-32-33-42-41-22-14-15-27-47(41)51(48(42)34-38,39-18-6-2-7-19-39)40-20-8-3-9-21-40/h1-34H/i1D,4D,5D,10D,11D,12D,13D,16D,17D,23D,24D,25D,26D
• InChIKey: WFDDCAWXVYSTLG-XZCYDCPYSA-N
• XLogP: 13.36
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.91
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(9,9-diphenylfluoren-2-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(9,9-diphenylfluoren-2-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (CID 164737881) is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(9,9-diphenylfluoren-2-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(9,9-diphenylfluoren-2-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is WFDDCAWXVYSTLG-XZCYDCPYSA-N. The full InChI is InChI=1S/C51H34/c1-4-16-36(17-5-1)49-43-23-10-12-25-45(43)50(46-26-13-11-24-44(46)49)37-30-28-35(29-31-37)38-32-33-42-41-22-14-15-27-47(41)51(48(42)34-38,39-18-6-2-7-19-39)40-20-8-3-9-21-40/h1-34H/i1D,4D,5D,10D,11D,12D,13D,16D,17D,23D,24D,25D,26D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(9,9-diphenylfluoren-2-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene has a molecular weight of 659.91 g/mol, XLogP of 13.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(9,9-diphenylfluoren-2-yl)phenyl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is sourced from PubChem (CID 164737881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).