1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole

C38H30N8 — CID 162718283

IUPAC1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole
SMILESc1cn(-c2ccc(C(c3ccc(-n4ccnc4)cc3)C(c3ccc(-n4ccnc4)cc3)c3ccc(-n4ccnc4)cc3)cc2)cn1
InChIInChI=1S/C38H30N8/c1-9-33(43-21-17-39-25-43)10-2-29(1)37(30-3-11-34(12-4-30)44-22-18-40-26-44)38(31-5-13-35(14-6-31)45-23-19-41-27-45)32-7-15-36(16-8-32)46-24-20-42-28-46/h1-28,37-38H
InChIKeyWHHBNLNUYGYYJX-UHFFFAOYSA-N
MW598.71 g/mol
LogP7.39
Rot. Bonds9

About 1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole

1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole (PubChem CID 162718283) has the molecular formula C38H30N8 and a molecular weight of 598.71 g/mol. Its IUPAC name is 1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole.

Molecular Properties

Compound Name1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole
PubChem CID162718283
Molecular FormulaC38H30N8
Molecular Weight598.71 g/mol
Exact Mass598.26
IUPAC Name1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole
SMILESc1cn(-c2ccc(C(c3ccc(-n4ccnc4)cc3)C(c3ccc(-n4ccnc4)cc3)c3ccc(-n4ccnc4)cc3)cc2)cn1
InChIInChI=1S/C38H30N8/c1-9-33(43-21-17-39-25-43)10-2-29(1)37(30-3-11-34(12-4-30)44-22-18-40-26-44)38(31-5-13-35(14-6-31)45-23-19-41-27-45)32-7-15-36(16-8-32)46-24-20-42-28-46/h1-28,37-38H
InChIKeyWHHBNLNUYGYYJX-UHFFFAOYSA-N
XLogP7.39
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-imidazol-1-ylphenyl)ethanamine;dihydrochloride
CID 91654248
(1R)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-amine
CID 55278574
2-(4-imidazol-1-ylphenyl)propan-1-ol
CID 117290878
2-hydroxy-2-(4-imidazol-1-ylphenyl)acetic acid
CID 117310612
(4-imidazol-1-ylphenyl)arsane
CID 173134933
(2S)-2-amino-2-(4-imidazol-1-ylphenyl)acetic acid
CID 66512415
1-[4-[imidazol-1-yl(phenyl)methyl]phenyl]imidazole
CID 14594096
4-imidazol-1-ylaniline;trihydrochloride
CID 68693958
1-(4-fluorophenyl)imidazole;hydrobromide
CID 175571353
1-[4-[3,5-bis(4-imidazol-1-ylphenyl)phenyl]phenyl]imidazole
CID 102142171
tris(4-imidazol-1-ylphenyl) borate
CID 69353024
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole?
The IUPAC name of 1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole (CID 162718283) is 1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole.
What is the SMILES notation for 1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole?
The canonical SMILES for 1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole is c1cn(-c2ccc(C(c3ccc(-n4ccnc4)cc3)C(c3ccc(-n4ccnc4)cc3)c3ccc(-n4ccnc4)cc3)cc2)cn1.
What is the InChIKey of 1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole?
The InChIKey is WHHBNLNUYGYYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N8/c1-9-33(43-21-17-39-25-43)10-2-29(1)37(30-3-11-34(12-4-30)44-22-18-40-26-44)38(31-5-13-35(14-6-31)45-23-19-41-27-45)32-7-15-36(16-8-32)46-24-20-42-28-46/h1-28,37-38H.
What are the key properties of 1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole?
1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole has a molecular weight of 598.71 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,2,2-tris(4-imidazol-1-ylphenyl)ethyl]phenyl]imidazole is sourced from PubChem (CID 162718283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).