2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile

C43H47N5S2 — CID 118345859

IUPAC2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile
SMILESCCCCCCCCc1cc(-c2cc(-c3cc4sc(C)cc4s3)nc(-c3c(C#N)cc(C#N)cc3C#N)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C43H47N5S2/c1-5-7-9-11-13-15-17-32-23-36(33(19-29(32)3)18-16-14-12-10-8-6-2)37-24-38(39-25-41-40(50-39)20-30(4)49-41)48-43(47-37)42-34(27-45)21-31(26-44)22-35(42)28-46/h19-25H,5-18H2,1-4H3
InChIKeyAXJJMWDOOWVAKK-UHFFFAOYSA-N
MW698.02 g/mol
LogP12.79
Rot. Bonds17

About 2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile

2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile (PubChem CID 118345859) has the molecular formula C43H47N5S2 and a molecular weight of 698.02 g/mol. Its IUPAC name is 2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile
PubChem CID118345859
Molecular FormulaC43H47N5S2
Molecular Weight698.02 g/mol
Exact Mass697.33
IUPAC Name2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile
SMILESCCCCCCCCc1cc(-c2cc(-c3cc4sc(C)cc4s3)nc(-c3c(C#N)cc(C#N)cc3C#N)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C43H47N5S2/c1-5-7-9-11-13-15-17-32-23-36(33(19-29(32)3)18-16-14-12-10-8-6-2)37-24-38(39-25-41-40(50-39)20-30(4)49-41)48-43(47-37)42-34(27-45)21-31(26-44)22-35(42)28-46/h19-25H,5-18H2,1-4H3
InChIKeyAXJJMWDOOWVAKK-UHFFFAOYSA-N
XLogP12.79
TPSA97.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.02
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile with MolForge

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Related Compounds

4-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]benzonitrile
CID 118345620
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole
CID 118345656
4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile
CID 132601077
2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene
CID 118345857
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
2-(2-methyl-6-pentylphenyl)benzonitrile
CID 101053248
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
2-(2,5-dihexyl-4-methylphenyl)-6-methylnaphthalene;methane
CID 157345850

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile (CID 118345859) is 2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile is CCCCCCCCc1cc(-c2cc(-c3cc4sc(C)cc4s3)nc(-c3c(C#N)cc(C#N)cc3C#N)n2)c(CCCCCCCC)cc1C.
What is the InChIKey of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile?
The InChIKey is AXJJMWDOOWVAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N5S2/c1-5-7-9-11-13-15-17-32-23-36(33(19-29(32)3)18-16-14-12-10-8-6-2)37-24-38(39-25-41-40(50-39)20-30(4)49-41)48-43(47-37)42-34(27-45)21-31(26-44)22-35(42)28-46/h19-25H,5-18H2,1-4H3.
What are the key properties of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile?
2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile has a molecular weight of 698.02 g/mol, XLogP of 12.79, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-2,5-dioctylphenyl)-6-(2-methylthieno[3,2-b]thiophen-5-yl)pyrimidin-2-yl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 118345859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).