4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole

C40H30F4N4O4 — CID 175587739

IUPAC4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole
SMILESCOc1cccc(C2=NC(c3nc(-c4cccc(OC)c4)c(-c4c(F)cc(F)c(F)c4F)[nH]3)=NC2(c2cccc(OC)c2)c2cccc(OC)c2)c1
InChIInChI=1S/C40H30F4N4O4/c1-49-26-13-5-9-22(17-26)35-36(32-30(41)21-31(42)33(43)34(32)44)46-38(45-35)39-47-37(23-10-6-14-27(18-23)50-2)40(48-39,24-11-7-15-28(19-24)51-3)25-12-8-16-29(20-25)52-4/h5-21H,1-4H3,(H,45,46)
InChIKeyXYILVLAAZQOQHE-UHFFFAOYSA-N
MW706.70 g/mol
LogP8.53
Rot. Bonds10

About 4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole

4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole (PubChem CID 175587739) has the molecular formula C40H30F4N4O4 and a molecular weight of 706.70 g/mol. Its IUPAC name is 4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole.

Molecular Properties

Compound Name4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole
PubChem CID175587739
Molecular FormulaC40H30F4N4O4
Molecular Weight706.70 g/mol
Exact Mass706.22
IUPAC Name4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole
SMILESCOc1cccc(C2=NC(c3nc(-c4cccc(OC)c4)c(-c4c(F)cc(F)c(F)c4F)[nH]3)=NC2(c2cccc(OC)c2)c2cccc(OC)c2)c1
InChIInChI=1S/C40H30F4N4O4/c1-49-26-13-5-9-22(17-26)35-36(32-30(41)21-31(42)33(43)34(32)44)46-38(45-35)39-47-37(23-10-6-14-27(18-23)50-2)40(48-39,24-11-7-15-28(19-24)51-3)25-12-8-16-29(20-25)52-4/h5-21H,1-4H3,(H,45,46)
InChIKeyXYILVLAAZQOQHE-UHFFFAOYSA-N
XLogP8.53
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole?
The IUPAC name of 4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole (CID 175587739) is 4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole.
What is the SMILES notation for 4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole?
The canonical SMILES for 4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole is COc1cccc(C2=NC(c3nc(-c4cccc(OC)c4)c(-c4c(F)cc(F)c(F)c4F)[nH]3)=NC2(c2cccc(OC)c2)c2cccc(OC)c2)c1.
What is the InChIKey of 4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole?
The InChIKey is XYILVLAAZQOQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F4N4O4/c1-49-26-13-5-9-22(17-26)35-36(32-30(41)21-31(42)33(43)34(32)44)46-38(45-35)39-47-37(23-10-6-14-27(18-23)50-2)40(48-39,24-11-7-15-28(19-24)51-3)25-12-8-16-29(20-25)52-4/h5-21H,1-4H3,(H,45,46).
What are the key properties of 4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole?
4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole has a molecular weight of 706.70 g/mol, XLogP of 8.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-tris(3-methoxyphenyl)-2-[4-(3-methoxyphenyl)-5-(2,3,4,6-tetrafluorophenyl)-1H-imidazol-2-yl]imidazole is sourced from PubChem (CID 175587739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).