2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol

C64H50O4 — CID 89393118

IUPAC2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol
SMILESCC(OC(C)(C)OCC(O)(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12)C(O)(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C64H50O4/c1-41(64(66,60-38-44-22-6-10-26-48(44)52-30-14-18-34-56(52)60)61-39-45-23-7-11-27-49(45)53-31-15-19-35-57(53)61)68-62(2,3)67-40-63(65,58-36-42-20-4-8-24-46(42)50-28-12-16-32-54(50)58)59-37-43-21-5-9-25-47(43)51-29-13-17-33-55(51)59/h4-39,41,65-66H,40H2,1-3H3
InChIKeyABMKDYREBZXKNF-UHFFFAOYSA-N
MW883.10 g/mol
LogP15.24
Rot. Bonds10

About 2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol

2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol (PubChem CID 89393118) has the molecular formula C64H50O4 and a molecular weight of 883.10 g/mol. Its IUPAC name is 2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol.

Molecular Properties

Compound Name2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol
PubChem CID89393118
Molecular FormulaC64H50O4
Molecular Weight883.10 g/mol
Exact Mass882.37
IUPAC Name2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol
SMILESCC(OC(C)(C)OCC(O)(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12)C(O)(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C64H50O4/c1-41(64(66,60-38-44-22-6-10-26-48(44)52-30-14-18-34-56(52)60)61-39-45-23-7-11-27-49(45)53-31-15-19-35-57(53)61)68-62(2,3)67-40-63(65,58-36-42-20-4-8-24-46(42)50-28-12-16-32-54(50)58)59-37-43-21-5-9-25-47(43)51-29-13-17-33-55(51)59/h4-39,41,65-66H,40H2,1-3H3
InChIKeyABMKDYREBZXKNF-UHFFFAOYSA-N
XLogP15.24
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.10
LogP ≤ 515.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol?
The IUPAC name of 2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol (CID 89393118) is 2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol.
What is the SMILES notation for 2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol?
The canonical SMILES for 2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol is CC(OC(C)(C)OCC(O)(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12)C(O)(c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol?
The InChIKey is ABMKDYREBZXKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50O4/c1-41(64(66,60-38-44-22-6-10-26-48(44)52-30-14-18-34-56(52)60)61-39-45-23-7-11-27-49(45)53-31-15-19-35-57(53)61)68-62(2,3)67-40-63(65,58-36-42-20-4-8-24-46(42)50-28-12-16-32-54(50)58)59-37-43-21-5-9-25-47(43)51-29-13-17-33-55(51)59/h4-39,41,65-66H,40H2,1-3H3.
What are the key properties of 2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol?
2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol has a molecular weight of 883.10 g/mol, XLogP of 15.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-hydroxy-2,2-di(phenanthren-9-yl)ethoxy]propan-2-yloxy]-1,1-di(phenanthren-9-yl)propan-1-ol is sourced from PubChem (CID 89393118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).