4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole

C51H54N2 — CID 178184490

IUPAC4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole
SMILESCC1=C(C)N(c2c([C@@H](C)c3ccccc3)cc(C)cc2[C@@H](C)c2ccccc2)CN1c1c([C@@H](C)c2ccccc2)cc(C)cc1[C@@H](C)c1ccccc1
InChIInChI=1S/C51H54N2/c1-34-29-46(36(3)42-21-13-9-14-22-42)50(47(30-34)37(4)43-23-15-10-16-24-43)52-33-53(41(8)40(52)7)51-48(38(5)44-25-17-11-18-26-44)31-35(2)32-49(51)39(6)45-27-19-12-20-28-45/h9-32,36-39H,33H2,1-8H3/t36-,37-,38-,39-/m0/s1
InChIKeyWPEQJMXPXILVNW-GTKRZRNESA-N
MW695.01 g/mol
LogP13.45
Rot. Bonds10

About 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole

4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole (PubChem CID 178184490) has the molecular formula C51H54N2 and a molecular weight of 695.01 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole.

Molecular Properties

Compound Name4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole
PubChem CID178184490
Molecular FormulaC51H54N2
Molecular Weight695.01 g/mol
Exact Mass694.43
IUPAC Name4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole
SMILESCC1=C(C)N(c2c([C@@H](C)c3ccccc3)cc(C)cc2[C@@H](C)c2ccccc2)CN1c1c([C@@H](C)c2ccccc2)cc(C)cc1[C@@H](C)c1ccccc1
InChIInChI=1S/C51H54N2/c1-34-29-46(36(3)42-21-13-9-14-22-42)50(47(30-34)37(4)43-23-15-10-16-24-43)52-33-53(41(8)40(52)7)51-48(38(5)44-25-17-11-18-26-44)31-35(2)32-49(51)39(6)45-27-19-12-20-28-45/h9-32,36-39H,33H2,1-8H3/t36-,37-,38-,39-/m0/s1
InChIKeyWPEQJMXPXILVNW-GTKRZRNESA-N
XLogP13.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.01
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole?
The IUPAC name of 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole (CID 178184490) is 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole.
What is the SMILES notation for 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole?
The canonical SMILES for 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole is CC1=C(C)N(c2c([C@@H](C)c3ccccc3)cc(C)cc2[C@@H](C)c2ccccc2)CN1c1c([C@@H](C)c2ccccc2)cc(C)cc1[C@@H](C)c1ccccc1.
What is the InChIKey of 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole?
The InChIKey is WPEQJMXPXILVNW-GTKRZRNESA-N. The full InChI is InChI=1S/C51H54N2/c1-34-29-46(36(3)42-21-13-9-14-22-42)50(47(30-34)37(4)43-23-15-10-16-24-43)52-33-53(41(8)40(52)7)51-48(38(5)44-25-17-11-18-26-44)31-35(2)32-49(51)39(6)45-27-19-12-20-28-45/h9-32,36-39H,33H2,1-8H3/t36-,37-,38-,39-/m0/s1.
What are the key properties of 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole?
4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole has a molecular weight of 695.01 g/mol, XLogP of 13.45, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-bis[4-methyl-2,6-bis[(1S)-1-phenylethyl]phenyl]-2H-imidazole is sourced from PubChem (CID 178184490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).