2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine

C46H58N8 — CID 135250723

IUPAC2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine
SMILESCC1=NC(C)(C)C(C)(C)N1c1ccc(-c2cc(-c3ccc(N4C(C)=NC(C)(C)C4(C)C)cc3)nc(-c3ccc(N4C(C)=NC(C)(C)C4(C)C)cc3)n2)cc1
InChIInChI=1S/C46H58N8/c1-29-49-41(4,5)44(10,11)52(29)35-22-16-32(17-23-35)38-28-39(33-18-24-36(25-19-33)53-30(2)50-42(6,7)45(53,12)13)48-40(47-38)34-20-26-37(27-21-34)54-31(3)51-43(8,9)46(54,14)15/h16-28H,1-15H3
InChIKeyGTFIBKBYAFSBDX-UHFFFAOYSA-N
MW723.03 g/mol
LogP10.86
Rot. Bonds6

About 2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine

2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine (PubChem CID 135250723) has the molecular formula C46H58N8 and a molecular weight of 723.03 g/mol. Its IUPAC name is 2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine
PubChem CID135250723
Molecular FormulaC46H58N8
Molecular Weight723.03 g/mol
Exact Mass722.48
IUPAC Name2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine
SMILESCC1=NC(C)(C)C(C)(C)N1c1ccc(-c2cc(-c3ccc(N4C(C)=NC(C)(C)C4(C)C)cc3)nc(-c3ccc(N4C(C)=NC(C)(C)C4(C)C)cc3)n2)cc1
InChIInChI=1S/C46H58N8/c1-29-49-41(4,5)44(10,11)52(29)35-22-16-32(17-23-35)38-28-39(33-18-24-36(25-19-33)53-30(2)50-42(6,7)45(53,12)13)48-40(47-38)34-20-26-37(27-21-34)54-31(3)51-43(8,9)46(54,14)15/h16-28H,1-15H3
InChIKeyGTFIBKBYAFSBDX-UHFFFAOYSA-N
XLogP10.86
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.03
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-phenylphenyl)-4,6-bis[4-(4,4,5,5-tetramethyl-1-phenylimidazol-2-yl)phenyl]pyrimidine
CID 135250598
2-[4-[2,6-bis[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)phenyl]pyrimidin-4-yl]phenyl]-4,4-dimethyl-5H-1,3-thiazole
CID 135250718
2,4,6-tris[5-(4,4,5,5-tetramethyl-2-phenylimidazol-1-yl)-3-pyridinyl]pyrimidine
CID 135250773
11-carbazol-9-yl-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]indolo[3,2-b]carbazole
CID 121385495
2,4,6-tris(4-methoxyphenyl)pyrimidine
CID 11784296
4-[3-(2,6-diphenyl-4-pyridinyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(4-methylphenyl)-2-phenylpyrimidine
CID 135243270
2-(4-tert-butylphenyl)-4,6-bis(4-methylphenyl)pyrimidine
CID 58261754
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-[4-(1,2,2,3,3-pentamethylcyclopropyl)phenyl]-4,6-diphenylpyrimidine
CID 144785231
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3,6,8-tetramethylcarbazole
CID 155766144
2-[4-(3-methylnaphthalen-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 135247397
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-(4-methylphenyl)carbazole
CID 71287081

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine?
The IUPAC name of 2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine (CID 135250723) is 2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine.
What is the SMILES notation for 2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine?
The canonical SMILES for 2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine is CC1=NC(C)(C)C(C)(C)N1c1ccc(-c2cc(-c3ccc(N4C(C)=NC(C)(C)C4(C)C)cc3)nc(-c3ccc(N4C(C)=NC(C)(C)C4(C)C)cc3)n2)cc1.
What is the InChIKey of 2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine?
The InChIKey is GTFIBKBYAFSBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N8/c1-29-49-41(4,5)44(10,11)52(29)35-22-16-32(17-23-35)38-28-39(33-18-24-36(25-19-33)53-30(2)50-42(6,7)45(53,12)13)48-40(47-38)34-20-26-37(27-21-34)54-31(3)51-43(8,9)46(54,14)15/h16-28H,1-15H3.
What are the key properties of 2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine?
2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine has a molecular weight of 723.03 g/mol, XLogP of 10.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]pyrimidine is sourced from PubChem (CID 135250723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).