2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol

C67H62N2O3 — CID 101203421

IUPAC2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCc1cc(CN2CCC[C@@H]2C(O)(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)c(O)c(CN2CCC[C@@H]2C(O)(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C67H62N2O3/c1-48-44-53(46-68-42-22-40-63(68)66(71,59-36-18-14-32-55(59)49-24-6-2-7-25-49)60-37-19-15-33-56(60)50-26-8-3-9-27-50)65(70)54(45-48)47-69-43-23-41-64(69)67(72,61-38-20-16-34-57(61)51-28-10-4-11-29-51)62-39-21-17-35-58(62)52-30-12-5-13-31-52/h2-21,24-39,44-45,63-64,70-72H,22-23,40-43,46-47H2,1H3/t63-,64-/m1/s1
InChIKeyPYOIZYBOSMVYJN-CEOZETRISA-N
MW943.24 g/mol
LogP14.17
Rot. Bonds14

About 2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol

2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol (PubChem CID 101203421) has the molecular formula C67H62N2O3 and a molecular weight of 943.24 g/mol. Its IUPAC name is 2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
PubChem CID101203421
Molecular FormulaC67H62N2O3
Molecular Weight943.24 g/mol
Exact Mass942.48
IUPAC Name2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
SMILESCc1cc(CN2CCC[C@@H]2C(O)(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)c(O)c(CN2CCC[C@@H]2C(O)(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)c1
InChIInChI=1S/C67H62N2O3/c1-48-44-53(46-68-42-22-40-63(68)66(71,59-36-18-14-32-55(59)49-24-6-2-7-25-49)60-37-19-15-33-56(60)50-26-8-3-9-27-50)65(70)54(45-48)47-69-43-23-41-64(69)67(72,61-38-20-16-34-57(61)51-28-10-4-11-29-51)62-39-21-17-35-58(62)52-30-12-5-13-31-52/h2-21,24-39,44-45,63-64,70-72H,22-23,40-43,46-47H2,1H3/t63-,64-/m1/s1
InChIKeyPYOIZYBOSMVYJN-CEOZETRISA-N
XLogP14.17
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.24
LogP ≤ 514.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
The IUPAC name of 2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol (CID 101203421) is 2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
The canonical SMILES for 2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol is Cc1cc(CN2CCC[C@@H]2C(O)(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)c(O)c(CN2CCC[C@@H]2C(O)(c2ccccc2-c2ccccc2)c2ccccc2-c2ccccc2)c1.
What is the InChIKey of 2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
The InChIKey is PYOIZYBOSMVYJN-CEOZETRISA-N. The full InChI is InChI=1S/C67H62N2O3/c1-48-44-53(46-68-42-22-40-63(68)66(71,59-36-18-14-32-55(59)49-24-6-2-7-25-49)60-37-19-15-33-56(60)50-26-8-3-9-27-50)65(70)54(45-48)47-69-43-23-41-64(69)67(72,61-38-20-16-34-57(61)51-28-10-4-11-29-51)62-39-21-17-35-58(62)52-30-12-5-13-31-52/h2-21,24-39,44-45,63-64,70-72H,22-23,40-43,46-47H2,1H3/t63-,64-/m1/s1.
What are the key properties of 2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol?
2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol has a molecular weight of 943.24 g/mol, XLogP of 14.17, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 101203421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).