(2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole

C28H27N3 — CID 118262158

IUPAC(2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole
SMILESCc1ccn(-c2c(-c3ccccc3)cccc2-c2ccccc2)c1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C28H27N3/c1-21-17-18-31(28(21)30-20-19-29(3)22(30)2)27-25(23-11-6-4-7-12-23)15-10-16-26(27)24-13-8-5-9-14-24/h4-20,22H,1-3H3/t22-/m0/s1
InChIKeyZAWIFIDITMZYLK-QFIPXVFZSA-N
MW405.55 g/mol
LogP6.69
Rot. Bonds4

About (2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole

(2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole (PubChem CID 118262158) has the molecular formula C28H27N3 and a molecular weight of 405.55 g/mol. Its IUPAC name is (2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole.

Molecular Properties

Compound Name(2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole
PubChem CID118262158
Molecular FormulaC28H27N3
Molecular Weight405.55 g/mol
Exact Mass405.22
IUPAC Name(2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole
SMILESCc1ccn(-c2c(-c3ccccc3)cccc2-c2ccccc2)c1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C28H27N3/c1-21-17-18-31(28(21)30-20-19-29(3)22(30)2)27-25(23-11-6-4-7-12-23)15-10-16-26(27)24-13-8-5-9-14-24/h4-20,22H,1-3H3/t22-/m0/s1
InChIKeyZAWIFIDITMZYLK-QFIPXVFZSA-N
XLogP6.69
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole?
The IUPAC name of (2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole (CID 118262158) is (2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole.
What is the SMILES notation for (2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole?
The canonical SMILES for (2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole is Cc1ccn(-c2c(-c3ccccc3)cccc2-c2ccccc2)c1N1C=CN(C)[C@@H]1C.
What is the InChIKey of (2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole?
The InChIKey is ZAWIFIDITMZYLK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27N3/c1-21-17-18-31(28(21)30-20-19-29(3)22(30)2)27-25(23-11-6-4-7-12-23)15-10-16-26(27)24-13-8-5-9-14-24/h4-20,22H,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole?
(2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole has a molecular weight of 405.55 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-2,3-dimethyl-2H-imidazole is sourced from PubChem (CID 118262158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).