9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene

C57H42 — CID 20822281

About 9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene

9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene (PubChem CID 20822281) has the molecular formula C57H42 and a molecular weight of 726.96 g/mol. Its IUPAC name is 9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene.

Molecular Properties

• Compound Name: 9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene
• PubChem CID: 20822281
• Molecular Formula: C57H42
• Molecular Weight: 726.96 g/mol
• Exact Mass: 726.33
• IUPAC Name: 9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene
• SMILES: CCC1(CC)c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc2-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc21
• InChI: InChI=1S/C57H42/c1-3-57(4-2)51-35-39(55-47-27-15-11-23-43(47)53(37-19-7-5-8-20-37)44-24-12-16-28-48(44)55)31-33-41(51)42-34-32-40(36-52(42)57)56-49-29-17-13-25-45(49)54(38-21-9-6-10-22-38)46-26-14-18-30-50(46)56/h5-36H,3-4H2,1-2H3
• InChIKey: ZSOFVHQWXKHIGF-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.96
LogP ≤ 5	16.05
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 9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene?

The IUPAC name of 9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene (CID 20822281) is 9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene.

What is the SMILES notation for 9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene?

The canonical SMILES for 9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene is CCC1(CC)c2cc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)ccc2-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc21.

What is the InChIKey of 9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene?

The InChIKey is ZSOFVHQWXKHIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42/c1-3-57(4-2)51-35-39(55-47-27-15-11-23-43(47)53(37-19-7-5-8-20-37)44-24-12-16-28-48(44)55)31-33-41(51)42-34-32-40(36-52(42)57)56-49-29-17-13-25-45(49)54(38-21-9-6-10-22-38)46-26-14-18-30-50(46)56/h5-36H,3-4H2,1-2H3.

What are the key properties of 9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene?

9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene has a molecular weight of 726.96 g/mol, XLogP of 16.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene is sourced from PubChem (CID 20822281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).