2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine

C47H52N4 — CID 158848037

IUPAC2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine
SMILESCc1cccc(-c2cc(-c3cccc(C)c3)nc(C(CC(C)(C)C)(CC(C)(C)C)c3nc(-c4cccc(C)c4)cc(-c4cccc(C)c4)n3)n2)c1
InChIInChI=1S/C47H52N4/c1-31-15-11-19-35(23-31)39-27-40(36-20-12-16-32(2)24-36)49-43(48-39)47(29-45(5,6)7,30-46(8,9)10)44-50-41(37-21-13-17-33(3)25-37)28-42(51-44)38-22-14-18-34(4)26-38/h11-28H,29-30H2,1-10H3
InChIKeyXFUNJVJZMXTFLW-UHFFFAOYSA-N
MW672.96 g/mol
LogP12.33
Rot. Bonds8

About 2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine

2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine (PubChem CID 158848037) has the molecular formula C47H52N4 and a molecular weight of 672.96 g/mol. Its IUPAC name is 2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine
PubChem CID158848037
Molecular FormulaC47H52N4
Molecular Weight672.96 g/mol
Exact Mass672.42
IUPAC Name2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine
SMILESCc1cccc(-c2cc(-c3cccc(C)c3)nc(C(CC(C)(C)C)(CC(C)(C)C)c3nc(-c4cccc(C)c4)cc(-c4cccc(C)c4)n3)n2)c1
InChIInChI=1S/C47H52N4/c1-31-15-11-19-35(23-31)39-27-40(36-20-12-16-32(2)24-36)49-43(48-39)47(29-45(5,6)7,30-46(8,9)10)44-50-41(37-21-13-17-33(3)25-37)28-42(51-44)38-22-14-18-34(4)26-38/h11-28H,29-30H2,1-10H3
InChIKeyXFUNJVJZMXTFLW-UHFFFAOYSA-N
XLogP12.33
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.96
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-bis(3-methylphenyl)-2-(2,2,6,6-tetramethylheptan-4-yl)pyrimidine
CID 175547828
4,6-bis(3-methylphenyl)pyrimidin-2-amine
CID 75360131
2,6-bis(3-methylphenyl)-4-(trifluoromethyl)pyridine
CID 163288516
ethane;4-(3-methylphenyl)-2,6-diphenylpyrimidine
CID 144569166
2-[3-(3-methylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 121315996
[2-methyl-6-(3-methylphenyl)pyrimidin-4-yl]methanamine
CID 121206796
[4-(3-methylphenyl)-6-phenylpyrimidin-2-yl]hydrazine
CID 23649130
2,6-bis(3-methylphenyl)-4-[4-(3-phenylphenyl)phenyl]pyridine;2,6-bis(3-methylphenyl)-4-(4-phenylphenyl)pyridine;4-[4-(3,5-diphenylphenyl)phenyl]-2,6-bis(3-methylphenyl)pyridine
CID 157407374
2-tert-butyl-4,6-diphenylpyrimidine
CID 90180530
ethane;4-(3-methylphenyl)-2,6-diphenylpyridine
CID 144632055
4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 91926916
4-(3-methylphenyl)-5-[3-[5-(3-methylphenyl)-2H-triazol-4-yl]phenyl]-2H-triazole
CID 118532825

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine?
The IUPAC name of 2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine (CID 158848037) is 2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine?
The canonical SMILES for 2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine is Cc1cccc(-c2cc(-c3cccc(C)c3)nc(C(CC(C)(C)C)(CC(C)(C)C)c3nc(-c4cccc(C)c4)cc(-c4cccc(C)c4)n3)n2)c1.
What is the InChIKey of 2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine?
The InChIKey is XFUNJVJZMXTFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N4/c1-31-15-11-19-35(23-31)39-27-40(36-20-12-16-32(2)24-36)49-43(48-39)47(29-45(5,6)7,30-46(8,9)10)44-50-41(37-21-13-17-33(3)25-37)28-42(51-44)38-22-14-18-34(4)26-38/h11-28H,29-30H2,1-10H3.
What are the key properties of 2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine?
2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine has a molecular weight of 672.96 g/mol, XLogP of 12.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis(3-methylphenyl)pyrimidin-2-yl]-2,2,6,6-tetramethylheptan-4-yl]-4,6-bis(3-methylphenyl)pyrimidine is sourced from PubChem (CID 158848037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).