4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol

C46H52N2O3 — CID 134939462

IUPAC4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C46H52N2O3/c1-44(2,3)40-30-34(32-47-28-16-26-41(47)45(50,36-18-8-4-9-19-36)37-20-10-5-11-21-37)43(49)35(31-40)33-48-29-17-27-42(48)46(51,38-22-12-6-13-23-38)39-24-14-7-15-25-39/h4-15,18-25,30-31,41-42,49-51H,16-17,26-29,32-33H2,1-3H3/t41-,42?/m1/s1
InChIKeyUCGTZNHXMBXPRG-HRCVVWNVSA-N
MW680.93 g/mol
LogP8.49
Rot. Bonds10

About 4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol

4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol (PubChem CID 134939462) has the molecular formula C46H52N2O3 and a molecular weight of 680.93 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol
PubChem CID134939462
Molecular FormulaC46H52N2O3
Molecular Weight680.93 g/mol
Exact Mass680.40
IUPAC Name4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol
SMILESCC(C)(C)c1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C46H52N2O3/c1-44(2,3)40-30-34(32-47-28-16-26-41(47)45(50,36-18-8-4-9-19-36)37-20-10-5-11-21-37)43(49)35(31-40)33-48-29-17-27-42(48)46(51,38-22-12-6-13-23-38)39-24-14-7-15-25-39/h4-15,18-25,30-31,41-42,49-51H,16-17,26-29,32-33H2,1-3H3/t41-,42?/m1/s1
InChIKeyUCGTZNHXMBXPRG-HRCVVWNVSA-N
XLogP8.49
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.93
LogP ≤ 58.49
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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Related Compounds

4-Tert-butyl-2-(((5-tert-butyl-2-hydroxybenzyl)(cyclohexyl)amino)methyl)phenol
CID 241052
2-(1-Azepanylmethyl)-4-{1-[3-(1-azepanylmethyl)-4-hydroxyphenyl]-4-hydroxy-1-methyl-4,4-diphenylbutyl}phenol
CID 9875854
2-Azepan-1-ylmethyl-4-[4-hydroxy-1-(4-hydroxy-phenyl)-1-methyl-4,4-diphenyl-butyl]-phenol
CID 44460817
4,4',4''-[Nitrilotris(methylene)]tris[2,6-bis(1,1-dimethylethyl)phenol]
CID 69784
2-[4-Hydroxy-3-prop-2-enyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-prop-2-enyl-6-(pyrrolidin-1-ylmethyl)phenol
CID 171355014
(2S)-1-[[2-Hydroxy-3-(trifluoromethyl)phenyl]methyl]-alpha,alpha-diphenyl-2-pyrrolidinemethanol
CID 52951201
2-[[(2R)-2-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 134954154
2-(((S)-2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(((S)-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-4-methylphenol
CID 155921218
2-(((S)-2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(((S)-2-(hydroxybis(4-methoxyphenyl)methyl)pyrrolidin-1-yl)methyl)-4-methylphenol
CID 155921219
(S)-2-((2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(hydroxydi(naphthalen-1-yl)methyl)-4-methylphenol
CID 155921221
Phenol, 2,2',2''-[nitrilotris(methylene)]tris[4,6-bis(1,1-dimethylethyl)-
CID 5241996
(S,S)-(+)-2,6-Bis[2-(hydroxydiphenylmethyl)-1-pyrrolidinyl-methyl]-4-methylphenol
CID 11308810

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol (CID 134939462) is 4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol is CC(C)(C)c1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol?
The InChIKey is UCGTZNHXMBXPRG-HRCVVWNVSA-N. The full InChI is InChI=1S/C46H52N2O3/c1-44(2,3)40-30-34(32-47-28-16-26-41(47)45(50,36-18-8-4-9-19-36)37-20-10-5-11-21-37)43(49)35(31-40)33-48-29-17-27-42(48)46(51,38-22-12-6-13-23-38)39-24-14-7-15-25-39/h4-15,18-25,30-31,41-42,49-51H,16-17,26-29,32-33H2,1-3H3/t41-,42?/m1/s1.
What are the key properties of 4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol?
4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol has a molecular weight of 680.93 g/mol, XLogP of 8.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 134939462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).