2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine

C46H46N2S3 — CID 122204785

IUPAC2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine
SMILESCCCCc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(CCCC)cc5)s4)nc(-c4ccc(-c5ccc(CCCC)cc5)s4)n3)s2)cc1
InChIInChI=1S/C46H46N2S3/c1-4-7-10-32-13-19-35(20-14-32)40-25-28-43(49-40)38-31-39(44-29-26-41(50-44)36-21-15-33(16-22-36)11-8-5-2)48-46(47-38)45-30-27-42(51-45)37-23-17-34(18-24-37)12-9-6-3/h13-31H,4-12H2,1-3H3
InChIKeyOZLALTAJIZSSHQ-UHFFFAOYSA-N
MW723.09 g/mol
LogP14.69
Rot. Bonds15

About 2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine

2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine (PubChem CID 122204785) has the molecular formula C46H46N2S3 and a molecular weight of 723.09 g/mol. Its IUPAC name is 2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine.

Molecular Properties

Compound Name2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine
PubChem CID122204785
Molecular FormulaC46H46N2S3
Molecular Weight723.09 g/mol
Exact Mass722.28
IUPAC Name2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine
SMILESCCCCc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(CCCC)cc5)s4)nc(-c4ccc(-c5ccc(CCCC)cc5)s4)n3)s2)cc1
InChIInChI=1S/C46H46N2S3/c1-4-7-10-32-13-19-35(20-14-32)40-25-28-43(49-40)38-31-39(44-29-26-41(50-44)36-21-15-33(16-22-36)11-8-5-2)48-46(47-38)45-30-27-42(51-45)37-23-17-34(18-24-37)12-9-6-3/h13-31H,4-12H2,1-3H3
InChIKeyOZLALTAJIZSSHQ-UHFFFAOYSA-N
XLogP14.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.09
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-bis[5-(4-butylphenyl)thiophen-2-yl]pyrazine
CID 59488717
2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 59514665
4-butyl-N,N-bis[4-(5-methylthiophen-2-yl)phenyl]aniline
CID 59682229
1-N,4-N-bis(4-butylphenyl)-1-N,4-N-bis[4-(5-methylthiophen-2-yl)phenyl]benzene-1,4-diamine
CID 59682226
1-[5-(4-butylphenyl)thiophen-2-yl]ethanamine
CID 43363583
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
N-[[5-(4-butylphenyl)thiophen-2-yl]methyl]propan-1-amine
CID 43287428
2-(4-butylphenyl)-4-methyl-6-(4-methylphenyl)-1,3,5-triazine;ethane
CID 145044910
2-(4-ethylphenyl)-5-[4-[5-(4-ethylphenyl)thiophen-2-yl]phenyl]thiophene
CID 139942065
3-[4-[5-[5-[4-(3-phosphanylpropyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]propylphosphane
CID 59207297
2-(4-butylphenyl)-5-(4-heptylphenyl)-1,3,4-thiadiazole
CID 101033956

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine?
The IUPAC name of 2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine (CID 122204785) is 2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine.
What is the SMILES notation for 2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine?
The canonical SMILES for 2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine is CCCCc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(CCCC)cc5)s4)nc(-c4ccc(-c5ccc(CCCC)cc5)s4)n3)s2)cc1.
What is the InChIKey of 2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine?
The InChIKey is OZLALTAJIZSSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2S3/c1-4-7-10-32-13-19-35(20-14-32)40-25-28-43(49-40)38-31-39(44-29-26-41(50-44)36-21-15-33(16-22-36)11-8-5-2)48-46(47-38)45-30-27-42(51-45)37-23-17-34(18-24-37)12-9-6-3/h13-31H,4-12H2,1-3H3.
What are the key properties of 2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine?
2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine has a molecular weight of 723.09 g/mol, XLogP of 14.69, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine is sourced from PubChem (CID 122204785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).