2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol

C54H42O2 — CID 58261371

About 2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol

2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol (PubChem CID 58261371) has the molecular formula C54H42O2 and a molecular weight of 722.93 g/mol. Its IUPAC name is 2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol
• PubChem CID: 58261371
• Molecular Formula: C54H42O2
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.32
• IUPAC Name: 2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol
• SMILES: CC(C)(O)c1cc(-c2ccc3ccc4cccc5ccc2c3c45)c(C(C)(C)O)cc1-c1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1
• InChI: InChI=1S/C54H42O2/c1-53(2,55)47-32-45(39-27-24-37-23-22-35-18-13-19-36-25-28-42(39)52(37)49(35)36)48(54(3,4)56)31-44(47)38-26-29-43-46(30-38)51(34-16-9-6-10-17-34)41-21-12-11-20-40(41)50(43)33-14-7-5-8-15-33/h5-32,55-56H,1-4H3
• InChIKey: HOHYJYRKFKTXKO-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol?

The IUPAC name of 2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol (CID 58261371) is 2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol.

What is the SMILES notation for 2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol?

The canonical SMILES for 2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol is CC(C)(O)c1cc(-c2ccc3ccc4cccc5ccc2c3c45)c(C(C)(C)O)cc1-c1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1.

What is the InChIKey of 2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol?

The InChIKey is HOHYJYRKFKTXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42O2/c1-53(2,55)47-32-45(39-27-24-37-23-22-35-18-13-19-36-25-28-42(39)52(37)49(35)36)48(54(3,4)56)31-44(47)38-26-29-43-46(30-38)51(34-16-9-6-10-17-34)41-21-12-11-20-40(41)50(43)33-14-7-5-8-15-33/h5-32,55-56H,1-4H3.

What are the key properties of 2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol?

2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol has a molecular weight of 722.93 g/mol, XLogP of 14.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol is sourced from PubChem (CID 58261371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).