2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol

C62H52O4 — CID 21030261

About 2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol

2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol (PubChem CID 21030261) has the molecular formula C62H52O4 and a molecular weight of 861.09 g/mol. Its IUPAC name is 2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol
• PubChem CID: 21030261
• Molecular Formula: C62H52O4
• Molecular Weight: 861.09 g/mol
• Exact Mass: 860.39
• IUPAC Name: 2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol
• SMILES: Cc1cc(-c2ccccc2OCC2CCCCC2COc2ccccc2-c2cc(C)cc(-c3c4ccccc4cc4ccccc34)c2O)c(O)c(-c2c3ccccc3cc3ccccc23)c1
• InChI: InChI=1S/C62H52O4/c1-39-31-53(61(63)55(33-39)59-47-23-9-5-17-41(47)35-42-18-6-10-24-48(42)59)51-27-13-15-29-57(51)65-37-45-21-3-4-22-46(45)38-66-58-30-16-14-28-52(58)54-32-40(2)34-56(62(54)64)60-49-25-11-7-19-43(49)36-44-20-8-12-26-50(44)60/h5-20,23-36,45-46,63-64H,3-4,21-22,37-38H2,1-2H3
• InChIKey: PYPNOOXNPKJBHB-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.09
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol?

The IUPAC name of 2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol (CID 21030261) is 2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol.

What is the SMILES notation for 2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol?

The canonical SMILES for 2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol is Cc1cc(-c2ccccc2OCC2CCCCC2COc2ccccc2-c2cc(C)cc(-c3c4ccccc4cc4ccccc34)c2O)c(O)c(-c2c3ccccc3cc3ccccc23)c1.

What is the InChIKey of 2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol?

The InChIKey is PYPNOOXNPKJBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52O4/c1-39-31-53(61(63)55(33-39)59-47-23-9-5-17-41(47)35-42-18-6-10-24-48(42)59)51-27-13-15-29-57(51)65-37-45-21-3-4-22-46(45)38-66-58-30-16-14-28-52(58)54-32-40(2)34-56(62(54)64)60-49-25-11-7-19-43(49)36-44-20-8-12-26-50(44)60/h5-20,23-36,45-46,63-64H,3-4,21-22,37-38H2,1-2H3.

What are the key properties of 2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol?

2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol has a molecular weight of 861.09 g/mol, XLogP of 16.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anthracen-9-yl-6-[2-[[2-[[2-(3-anthracen-9-yl-2-hydroxy-5-methylphenyl)phenoxy]methyl]cyclohexyl]methoxy]phenyl]-4-methylphenol is sourced from PubChem (CID 21030261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).