(2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole

C29H37N3 — CID 118262154

IUPAC(2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole
SMILESCc1cc(C)n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C29H37N3/c1-19(2)26-17-25(24-12-10-9-11-13-24)18-27(20(3)4)28(26)32-22(6)16-21(5)29(32)31-15-14-30(8)23(31)7/h9-20,23H,1-8H3/t23-/m0/s1
InChIKeyAHARSUIQZWNVBA-QHCPKHFHSA-N
MW427.64 g/mol
LogP7.58
Rot. Bonds5

About (2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole

(2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole (PubChem CID 118262154) has the molecular formula C29H37N3 and a molecular weight of 427.64 g/mol. Its IUPAC name is (2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole.

Molecular Properties

Compound Name(2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole
PubChem CID118262154
Molecular FormulaC29H37N3
Molecular Weight427.64 g/mol
Exact Mass427.30
IUPAC Name(2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole
SMILESCc1cc(C)n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C29H37N3/c1-19(2)26-17-25(24-12-10-9-11-13-24)18-27(20(3)4)28(26)32-22(6)16-21(5)29(32)31-15-14-30(8)23(31)7/h9-20,23H,1-8H3/t23-/m0/s1
InChIKeyAHARSUIQZWNVBA-QHCPKHFHSA-N
XLogP7.58
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene
CID 118262211
(2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole
CID 118262158
1-[1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethylpyrrol-2-yl]-3-methyl-2H-imidazole
CID 134386784
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole
CID 118262173
2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium
CID 123211062
2-methyl-5-phenyl-1,3-di(propan-2-yl)benzene
CID 140720985
(2S)-2-methyl-1-[3-methyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-3-(trideuteriomethyl)-2H-imidazole
CID 118262176
(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;(2R)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-benzimidazole;(2S)-2-methyl-1-(2-methylphenyl)-3-phenyl-2H-imidazole
CID 161439123
2,3,6,7-tetramethyl-9-[4-[5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]carbazole
CID 140799931
1-[4-(3,5-dimethylphenyl)-2,6-di(propan-2-yl)phenyl]-3-phenyl-2H-imidazole
CID 164783146
8'-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];bis(8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine);2,7,9,9-tetramethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]indeno[2,1-b]pyridine
CID 158745457
1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium
CID 158948661

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole?
The IUPAC name of (2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole (CID 118262154) is (2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole.
What is the SMILES notation for (2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole?
The canonical SMILES for (2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole is Cc1cc(C)n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c1N1C=CN(C)[C@@H]1C.
What is the InChIKey of (2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole?
The InChIKey is AHARSUIQZWNVBA-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37N3/c1-19(2)26-17-25(24-12-10-9-11-13-24)18-27(20(3)4)28(26)32-22(6)16-21(5)29(32)31-15-14-30(8)23(31)7/h9-20,23H,1-8H3/t23-/m0/s1.
What are the key properties of (2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole?
(2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole has a molecular weight of 427.64 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole is sourced from PubChem (CID 118262154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).