9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene

C66H58 — CID 58782718

About 9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene

9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene (PubChem CID 58782718) has the molecular formula C66H58 and a molecular weight of 851.19 g/mol. Its IUPAC name is 9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene.

Molecular Properties

• Compound Name: 9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene
• PubChem CID: 58782718
• Molecular Formula: C66H58
• Molecular Weight: 851.19 g/mol
• Exact Mass: 850.45
• IUPAC Name: 9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene
• SMILES: CCCCCC1(CCCCC)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc45)c4ccccc34)cc21
• InChI: InChI=1S/C66H58/c1-5-7-21-39-66(40-22-8-6-2)58-34-20-18-24-46(58)48-38-36-44(42-60(48)66)62-51-27-11-15-31-55(51)64(56-32-16-12-28-52(56)62)63-53-29-13-9-25-49(53)61(50-26-10-14-30-54(50)63)43-35-37-47-45-23-17-19-33-57(45)65(3,4)59(47)41-43/h9-20,23-38,41-42H,5-8,21-22,39-40H2,1-4H3
• InChIKey: IEDBTCDBMBGQPF-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.19
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene?

The IUPAC name of 9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene (CID 58782718) is 9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene.

What is the SMILES notation for 9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene?

The canonical SMILES for 9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene is CCCCCC1(CCCCC)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccccc45)c4ccccc34)cc21.

What is the InChIKey of 9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene?

The InChIKey is IEDBTCDBMBGQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58/c1-5-7-21-39-66(40-22-8-6-2)58-34-20-18-24-46(58)48-38-36-44(42-60(48)66)62-51-27-11-15-31-55(51)64(56-32-16-12-28-52(56)62)63-53-29-13-9-25-49(53)61(50-26-10-14-30-54(50)63)43-35-37-47-45-23-17-19-33-57(45)65(3,4)59(47)41-43/h9-20,23-38,41-42H,5-8,21-22,39-40H2,1-4H3.

What are the key properties of 9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene?

9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene has a molecular weight of 851.19 g/mol, XLogP of 19.03, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene is sourced from PubChem (CID 58782718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).