5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole

C54H62N8 — CID 67914458

IUPAC5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole
SMILESCc1cccc(C)c1CCC(c1cnc[nH]1)C(CCC(c1c(C)cccc1C)C(c1cnc[nH]1)C(c1ncc(Cc2c(C)cccc2C)[nH]1)c1c(C)cccc1C)c1cnc[nH]1
InChIInChI=1S/C54H62N8/c1-33-13-9-14-34(2)42(33)21-22-43(47-27-55-30-59-47)44(48-28-56-31-60-48)23-24-45(50-37(5)17-11-18-38(50)6)52(49-29-57-32-61-49)53(51-39(7)19-12-20-40(51)8)54-58-26-41(62-54)25-46-35(3)15-10-16-36(46)4/h9-20,26-32,43-45,52-53H,21-25H2,1-8H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)
InChIKeyWKGCMTDKNBSUJK-UHFFFAOYSA-N
MW823.15 g/mol
LogP12.32
Rot. Bonds17

About 5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole

5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole (PubChem CID 67914458) has the molecular formula C54H62N8 and a molecular weight of 823.15 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole.

Molecular Properties

Compound Name5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole
PubChem CID67914458
Molecular FormulaC54H62N8
Molecular Weight823.15 g/mol
Exact Mass822.51
IUPAC Name5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole
SMILESCc1cccc(C)c1CCC(c1cnc[nH]1)C(CCC(c1c(C)cccc1C)C(c1cnc[nH]1)C(c1ncc(Cc2c(C)cccc2C)[nH]1)c1c(C)cccc1C)c1cnc[nH]1
InChIInChI=1S/C54H62N8/c1-33-13-9-14-34(2)42(33)21-22-43(47-27-55-30-59-47)44(48-28-56-31-60-48)23-24-45(50-37(5)17-11-18-38(50)6)52(49-29-57-32-61-49)53(51-39(7)19-12-20-40(51)8)54-58-26-41(62-54)25-46-35(3)15-10-16-36(46)4/h9-20,26-32,43-45,52-53H,21-25H2,1-8H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)
InChIKeyWKGCMTDKNBSUJK-UHFFFAOYSA-N
XLogP12.32
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.15
LogP ≤ 512.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole?
The IUPAC name of 5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole (CID 67914458) is 5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole.
What is the SMILES notation for 5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole?
The canonical SMILES for 5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole is Cc1cccc(C)c1CCC(c1cnc[nH]1)C(CCC(c1c(C)cccc1C)C(c1cnc[nH]1)C(c1ncc(Cc2c(C)cccc2C)[nH]1)c1c(C)cccc1C)c1cnc[nH]1.
What is the InChIKey of 5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole?
The InChIKey is WKGCMTDKNBSUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62N8/c1-33-13-9-14-34(2)42(33)21-22-43(47-27-55-30-59-47)44(48-28-56-31-60-48)23-24-45(50-37(5)17-11-18-38(50)6)52(49-29-57-32-61-49)53(51-39(7)19-12-20-40(51)8)54-58-26-41(62-54)25-46-35(3)15-10-16-36(46)4/h9-20,26-32,43-45,52-53H,21-25H2,1-8H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62).
What are the key properties of 5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole?
5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole has a molecular weight of 823.15 g/mol, XLogP of 12.32, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenyl)methyl]-2-[1,3,9-tris(2,6-dimethylphenyl)-2,6,7-tris(1H-imidazol-5-yl)nonyl]-1H-imidazole is sourced from PubChem (CID 67914458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).