zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc

C45H52N2O3Zn2+2 — CID 135085499

IUPACzinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc
SMILESCc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCCC2C([OH2+])(c2ccccc2)c2ccccc2)c1.[CH2-]C.[Zn+2].[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;;+2/p+1
InChIKeyVERMGWKSQKMWFC-UHFFFAOYSA-O
MW799.70 g/mol
LogP8.07
Rot. Bonds10

About zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc

zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc (PubChem CID 135085499) has the molecular formula C45H52N2O3Zn2+2 and a molecular weight of 799.70 g/mol. Its IUPAC name is zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc.

Molecular Properties

Compound Namezinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc
PubChem CID135085499
Molecular FormulaC45H52N2O3Zn2+2
Molecular Weight799.70 g/mol
Exact Mass796.25
IUPAC Namezinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc
SMILESCc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCCC2C([OH2+])(c2ccccc2)c2ccccc2)c1.[CH2-]C.[Zn+2].[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;;+2/p+1
InChIKeyVERMGWKSQKMWFC-UHFFFAOYSA-O
XLogP8.07
TPSA69.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.70
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(S)-2-((2-(hydroxybis(4-(trifluoromethyl)phenyl)methyl)pyrrolidin-1-yl)methyl)-6-(hydroxydi(naphthalen-1-yl)methyl)-4-methylphenol
CID 155921221
(S,S)-(+)-2,6-Bis[2-(hydroxydiphenylmethyl)-1-pyrrolidinyl-methyl]-4-methylphenol
CID 11308810
(S)-2,4-Di-tert-butyl-6-[[2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]methyl]phenol
CID 11374851
2,6-bis[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 12189771
2,6-bis[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-4-methylphenol
CID 59086542
6-[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-2-[[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol
CID 124577873
ZINC;2,6-bis[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;ZINC
CID 153434006
3,11,19-Tribenzyl-7,15,23-trimethyl-3,11,19-triazatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol
CID 380453
2,6-Bis[[(R)-2-[hydroxy(diphenyl)methyl]-1-pyrrolidinyl]methyl]-4-methylphenol
CID 11296650
2,6-bis[[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-4-methylphenol;ethane;zinc
CID 11308809

Frequently Asked Questions

What is the IUPAC name of zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc?
The IUPAC name of zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc (CID 135085499) is zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc.
What is the SMILES notation for zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc?
The canonical SMILES for zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc is Cc1cc(CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c(O)c(CN2CCCC2C([OH2+])(c2ccccc2)c2ccccc2)c1.[CH2-]C.[Zn+2].[Zn].
What is the InChIKey of zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc?
The InChIKey is VERMGWKSQKMWFC-UHFFFAOYSA-O. 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;;+2/p+1.
What are the key properties of zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc?
zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc has a molecular weight of 799.70 g/mol, XLogP of 8.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;ethane;[[1-[[2-hydroxy-3-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-5-methylphenyl]methyl]pyrrolidin-2-yl]-diphenylmethyl]oxidanium;zinc is sourced from PubChem (CID 135085499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).