(2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol

C44H48N2O2 — CID 139240572

IUPAC(2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol
SMILESCC(C)C[C@H](/N=C/c1cccc(/C=N/[C@@H](CC(C)C)C(O)(c2ccccc2)c2ccccc2)c1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H48N2O2/c1-33(2)28-41(43(47,37-20-9-5-10-21-37)38-22-11-6-12-23-38)45-31-35-18-17-19-36(30-35)32-46-42(29-34(3)4)44(48,39-24-13-7-14-25-39)40-26-15-8-16-27-40/h5-27,30-34,41-42,47-48H,28-29H2,1-4H3/b45-31+,46-32+/t41-,42-/m0/s1
InChIKeyIQJUIXKZYBRCOV-CRJDMHKASA-N
MW636.88 g/mol
LogP9.23
Rot. Bonds14

About (2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol

(2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol (PubChem CID 139240572) has the molecular formula C44H48N2O2 and a molecular weight of 636.88 g/mol. Its IUPAC name is (2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol
PubChem CID139240572
Molecular FormulaC44H48N2O2
Molecular Weight636.88 g/mol
Exact Mass636.37
IUPAC Name(2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol
SMILESCC(C)C[C@H](/N=C/c1cccc(/C=N/[C@@H](CC(C)C)C(O)(c2ccccc2)c2ccccc2)c1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H48N2O2/c1-33(2)28-41(43(47,37-20-9-5-10-21-37)38-22-11-6-12-23-38)45-31-35-18-17-19-36(30-35)32-46-42(29-34(3)4)44(48,39-24-13-7-14-25-39)40-26-15-8-16-27-40/h5-27,30-34,41-42,47-48H,28-29H2,1-4H3/b45-31+,46-32+/t41-,42-/m0/s1
InChIKeyIQJUIXKZYBRCOV-CRJDMHKASA-N
XLogP9.23
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol with MolForge

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Related Compounds

1,1-Diphenyl-2-methyl-3-(benzylideneamino)propanol
CID 209398
2-[[1,1-Bis(3,5-ditert-butylphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-fluorophenol
CID 136389919
(2S)-2-(naphthalen-1-ylmethylideneamino)-1,1,2-triphenylethanol
CID 11524736
(2R,3S)-2-(benzhydrylideneamino)-1-naphthalen-1-yl-3-phenylpentan-3-ol
CID 135055317
(2R,3R)-2-(benzhydrylideneamino)-1-naphthalen-1-yl-3-phenylpentan-3-ol
CID 135055491
2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol
CID 135455012
copper;2-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]-6-methylphenol
CID 137309253
(S,S)-6,6'-Dimethyl-2,2'-[o-phenylenebis(nitrilomethylidyne)]diphenol benzene solvate
CID 139071462
(1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol
CID 139186315
2-((1-(1-Adamantyl)ethyl)iminomethyl)phenol
CID 139206844
2-({[(2S)-1-Hydroxy-1,1,3-triphenylpropan-2-yl]imino}methyl)-4,6-bis(4-methylphenyl)phenol
CID 168306956
1,1-Bis(4-methylphenyl)-2-{[(E)-1-phenylmethylidene]amino}-1-ethanol
CID 1515717

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol?
The IUPAC name of (2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol (CID 139240572) is (2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol.
What is the SMILES notation for (2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol?
The canonical SMILES for (2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol is CC(C)C[C@H](/N=C/c1cccc(/C=N/[C@@H](CC(C)C)C(O)(c2ccccc2)c2ccccc2)c1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol?
The InChIKey is IQJUIXKZYBRCOV-CRJDMHKASA-N. The full InChI is InChI=1S/C44H48N2O2/c1-33(2)28-41(43(47,37-20-9-5-10-21-37)38-22-11-6-12-23-38)45-31-35-18-17-19-36(30-35)32-46-42(29-34(3)4)44(48,39-24-13-7-14-25-39)40-26-15-8-16-27-40/h5-27,30-34,41-42,47-48H,28-29H2,1-4H3/b45-31+,46-32+/t41-,42-/m0/s1.
What are the key properties of (2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol?
(2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol has a molecular weight of 636.88 g/mol, XLogP of 9.23, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol is sourced from PubChem (CID 139240572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).