2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc

C45H51N2O3Zn2- — CID 134991209

IUPAC2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc
SMILESCc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c1.[CH2-]C.[Zn].[Zn]
InChIInChI=1S/C43H46N2O3.C2H5.2Zn/c1-32-28-33(30-44-26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45-27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38;1-2;;/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3;1H2,2H3;;/q;-1;;
InChIKeyRQSJRLAVTCUEKH-UHFFFAOYSA-N
MW798.69 g/mol
LogP8.34
Rot. Bonds10

About 2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc

2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc (PubChem CID 134991209) has the molecular formula C45H51N2O3Zn2- and a molecular weight of 798.69 g/mol. Its IUPAC name is 2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc.

Molecular Properties

Compound Name2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc
PubChem CID134991209
Molecular FormulaC45H51N2O3Zn2-
Molecular Weight798.69 g/mol
Exact Mass795.25
IUPAC Name2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc
SMILESCc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c1.[CH2-]C.[Zn].[Zn]
InChIInChI=1S/C43H46N2O3.C2H5.2Zn/c1-32-28-33(30-44-26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45-27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38;1-2;;/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3;1H2,2H3;;/q;-1;;
InChIKeyRQSJRLAVTCUEKH-UHFFFAOYSA-N
XLogP8.34
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.69
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

zinc;ethane;2-[[1-[hydroxy(diphenyl)methyl]-5-azabicyclo[2.1.0]pentan-5-yl]methyl]-6-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;zinc
CID 166039687
4-fluoro-2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol
CID 102270483
2,6-bis[[(2R)-2-[hydroxy-bis(2-phenylphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 101203421
2-[hydroxy(dinaphthalen-1-yl)methyl]-6-[[(2S)-2-[hydroxy(dinaphthalen-1-yl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 155921220
2-[[2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)phenol
CID 155896652
2,6-bis[[(2S)-1-[hydroxy(diphenyl)methyl]pyrrolidin-2-yl]methyl]-4-methylphenol
CID 121225455
[(2R)-1-benzylazetidin-2-yl]-diphenylmethanol
CID 12035662
dinaphthalen-2-yl-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 11419413
1-[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 3615185
(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-sulfonic acid
CID 71426341
[(2S)-1-benzylpyrrolidin-2-yl]-dinaphthalen-1-ylmethanol
CID 53235722
[(2S)-1-dimethoxyphosphorylpyrrolidin-2-yl]-diphenylmethanol
CID 10642322

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc?
The IUPAC name of 2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc (CID 134991209) is 2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc.
What is the SMILES notation for 2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc?
The canonical SMILES for 2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc is Cc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c1.[CH2-]C.[Zn].[Zn].
What is the InChIKey of 2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc?
The InChIKey is RQSJRLAVTCUEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N2O3.C2H5.2Zn/c1-32-28-33(30-44-26-14-24-39(44)42(47,35-16-6-2-7-17-35)36-18-8-3-9-19-36)41(46)34(29-32)31-45-27-15-25-40(45)43(48,37-20-10-4-11-21-37)38-22-12-5-13-23-38;1-2;;/h2-13,16-23,28-29,39-40,46-48H,14-15,24-27,30-31H2,1H3;1H2,2H3;;/q;-1;;.
What are the key properties of 2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc?
2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc has a molecular weight of 798.69 g/mol, XLogP of 8.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc is sourced from PubChem (CID 134991209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).