1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole

C29H40N4 — CID 155650425

IUPAC1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole
SMILESCC(C)c1cc(C(C)C)c(-c2cc(N3C=CN(C)C3)cc(N3C=CN(C)C3)c2)c(C(C)C)c1
InChIInChI=1S/C29H40N4/c1-20(2)23-15-27(21(3)4)29(28(16-23)22(5)6)24-13-25(32-11-9-30(7)18-32)17-26(14-24)33-12-10-31(8)19-33/h9-17,20-22H,18-19H2,1-8H3
InChIKeyCBILCVDUPQHAMD-UHFFFAOYSA-N
MW444.67 g/mol
LogP7.08
Rot. Bonds6

About 1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole

1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole (PubChem CID 155650425) has the molecular formula C29H40N4 and a molecular weight of 444.67 g/mol. Its IUPAC name is 1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole.

Molecular Properties

Compound Name1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole
PubChem CID155650425
Molecular FormulaC29H40N4
Molecular Weight444.67 g/mol
Exact Mass444.33
IUPAC Name1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole
SMILESCC(C)c1cc(C(C)C)c(-c2cc(N3C=CN(C)C3)cc(N3C=CN(C)C3)c2)c(C(C)C)c1
InChIInChI=1S/C29H40N4/c1-20(2)23-15-27(21(3)4)29(28(16-23)22(5)6)24-13-25(32-11-9-30(7)18-32)17-26(14-24)33-12-10-31(8)19-33/h9-17,20-22H,18-19H2,1-8H3
InChIKeyCBILCVDUPQHAMD-UHFFFAOYSA-N
XLogP7.08
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole?
The IUPAC name of 1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole (CID 155650425) is 1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole.
What is the SMILES notation for 1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole?
The canonical SMILES for 1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole is CC(C)c1cc(C(C)C)c(-c2cc(N3C=CN(C)C3)cc(N3C=CN(C)C3)c2)c(C(C)C)c1.
What is the InChIKey of 1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole?
The InChIKey is CBILCVDUPQHAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4/c1-20(2)23-15-27(21(3)4)29(28(16-23)22(5)6)24-13-25(32-11-9-30(7)18-32)17-26(14-24)33-12-10-31(8)19-33/h9-17,20-22H,18-19H2,1-8H3.
What are the key properties of 1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole?
1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole has a molecular weight of 444.67 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(3-methyl-2H-imidazol-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazole is sourced from PubChem (CID 155650425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).