2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene

C59H78 — CID 123995996

About 2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene

2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene (PubChem CID 123995996) has the molecular formula C59H78 and a molecular weight of 787.27 g/mol. Its IUPAC name is 2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene.

Molecular Properties

• Compound Name: 2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene
• PubChem CID: 123995996
• Molecular Formula: C59H78
• Molecular Weight: 787.27 g/mol
• Exact Mass: 786.61
• IUPAC Name: 2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene
• SMILES: CCCCCCCCc1ccc(-c2ccc(CCCCC3(c4cc(C)cc(CCCCCC)c4)c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)CC)cc43)cc2)cc1
• InChI: InChI=1S/C59H78/c1-10-13-15-17-18-20-23-45-26-30-48(31-27-45)49-32-28-46(29-33-49)24-21-22-38-59(52-40-44(4)39-47(41-52)25-19-16-14-11-2)55-42-50(57(5,6)7)34-36-53(55)54-37-35-51(43-56(54)59)58(8,9)12-3/h26-37,39-43H,10-25,38H2,1-9H3
• InChIKey: HXAFJXXYBJGHNB-UHFFFAOYSA-N
• XLogP: 17.40
• TPSA: 0.00 Ų
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.27
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene?

The IUPAC name of 2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene (CID 123995996) is 2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene.

What is the SMILES notation for 2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene?

The canonical SMILES for 2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene is CCCCCCCCc1ccc(-c2ccc(CCCCC3(c4cc(C)cc(CCCCCC)c4)c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)CC)cc43)cc2)cc1.

What is the InChIKey of 2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene?

The InChIKey is HXAFJXXYBJGHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H78/c1-10-13-15-17-18-20-23-45-26-30-48(31-27-45)49-32-28-46(29-33-49)24-21-22-38-59(52-40-44(4)39-47(41-52)25-19-16-14-11-2)55-42-50(57(5,6)7)34-36-53(55)54-37-35-51(43-56(54)59)58(8,9)12-3/h26-37,39-43H,10-25,38H2,1-9H3.

What are the key properties of 2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene?

2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene has a molecular weight of 787.27 g/mol, XLogP of 17.40, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-9-(3-hexyl-5-methylphenyl)-7-(2-methylbutan-2-yl)-9-[4-[4-(4-octylphenyl)phenyl]butyl]fluorene is sourced from PubChem (CID 123995996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).