ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene

C39H53NO2 — CID 142293666

IUPACethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene
SMILESCC.CN.COC(C)(C)C(C)(C)O.Cc1cccc(/C(=C/C(C)c2ccc(-c3ccccc3)cc2)c2ccccc2)c1
InChIInChI=1S/C29H26.C7H16O2.C2H6.CH5N/c1-22-10-9-15-28(20-22)29(27-13-7-4-8-14-27)21-23(2)24-16-18-26(19-17-24)25-11-5-3-6-12-25;1-6(2,8)7(3,4)9-5;2*1-2/h3-21,23H,1-2H3;8H,1-5H3;1-2H3;2H2,1H3/b29-21+;;;
InChIKeyIQPXOJXZETZJBS-UGRSSJOVSA-N
MW567.86 g/mol
LogP9.68
Rot. Bonds7

About ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene

ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene (PubChem CID 142293666) has the molecular formula C39H53NO2 and a molecular weight of 567.86 g/mol. Its IUPAC name is ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene.

Molecular Properties

Compound Nameethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene
PubChem CID142293666
Molecular FormulaC39H53NO2
Molecular Weight567.86 g/mol
Exact Mass567.41
IUPAC Nameethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene
SMILESCC.CN.COC(C)(C)C(C)(C)O.Cc1cccc(/C(=C/C(C)c2ccc(-c3ccccc3)cc2)c2ccccc2)c1
InChIInChI=1S/C29H26.C7H16O2.C2H6.CH5N/c1-22-10-9-15-28(20-22)29(27-13-7-4-8-14-27)21-23(2)24-16-18-26(19-17-24)25-11-5-3-6-12-25;1-6(2,8)7(3,4)9-5;2*1-2/h3-21,23H,1-2H3;8H,1-5H3;1-2H3;2H2,1H3/b29-21+;;;
InChIKeyIQPXOJXZETZJBS-UGRSSJOVSA-N
XLogP9.68
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.86
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene?
The IUPAC name of ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene (CID 142293666) is ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene.
What is the SMILES notation for ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene?
The canonical SMILES for ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene is CC.CN.COC(C)(C)C(C)(C)O.Cc1cccc(/C(=C/C(C)c2ccc(-c3ccccc3)cc2)c2ccccc2)c1.
What is the InChIKey of ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene?
The InChIKey is IQPXOJXZETZJBS-UGRSSJOVSA-N. The full InChI is InChI=1S/C29H26.C7H16O2.C2H6.CH5N/c1-22-10-9-15-28(20-22)29(27-13-7-4-8-14-27)21-23(2)24-16-18-26(19-17-24)25-11-5-3-6-12-25;1-6(2,8)7(3,4)9-5;2*1-2/h3-21,23H,1-2H3;8H,1-5H3;1-2H3;2H2,1H3/b29-21+;;;.
What are the key properties of ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene?
ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene has a molecular weight of 567.86 g/mol, XLogP of 9.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;3-methoxy-2,3-dimethylbutan-2-ol;1-methyl-3-[(E)-1-phenyl-3-(4-phenylphenyl)but-1-enyl]benzene is sourced from PubChem (CID 142293666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).