4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine

C36H32N2S4 — CID 139095952

IUPAC4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine
SMILESCSc1ccc(C(=Cc2cc(C=C(c3ccc(SC)cc3)c3ccc(SC)cc3)ncn2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C36H32N2S4/c1-39-31-13-5-25(6-14-31)35(26-7-15-32(40-2)16-8-26)22-29-21-30(38-24-37-29)23-36(27-9-17-33(41-3)18-10-27)28-11-19-34(42-4)20-12-28/h5-24H,1-4H3
InChIKeyOLNMOWKHJNEIEM-UHFFFAOYSA-N
MW620.93 g/mol
LogP10.54
Rot. Bonds10

About 4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine

4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine (PubChem CID 139095952) has the molecular formula C36H32N2S4 and a molecular weight of 620.93 g/mol. Its IUPAC name is 4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine.

Molecular Properties

Compound Name4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine
PubChem CID139095952
Molecular FormulaC36H32N2S4
Molecular Weight620.93 g/mol
Exact Mass620.14
IUPAC Name4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine
SMILESCSc1ccc(C(=Cc2cc(C=C(c3ccc(SC)cc3)c3ccc(SC)cc3)ncn2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C36H32N2S4/c1-39-31-13-5-25(6-14-31)35(26-7-15-32(40-2)16-8-26)22-29-21-30(38-24-37-29)23-36(27-9-17-33(41-3)18-10-27)28-11-19-34(42-4)20-12-28/h5-24H,1-4H3
InChIKeyOLNMOWKHJNEIEM-UHFFFAOYSA-N
XLogP10.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.93
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine?
The IUPAC name of 4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine (CID 139095952) is 4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine.
What is the SMILES notation for 4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine?
The canonical SMILES for 4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine is CSc1ccc(C(=Cc2cc(C=C(c3ccc(SC)cc3)c3ccc(SC)cc3)ncn2)c2ccc(SC)cc2)cc1.
What is the InChIKey of 4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine?
The InChIKey is OLNMOWKHJNEIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2S4/c1-39-31-13-5-25(6-14-31)35(26-7-15-32(40-2)16-8-26)22-29-21-30(38-24-37-29)23-36(27-9-17-33(41-3)18-10-27)28-11-19-34(42-4)20-12-28/h5-24H,1-4H3.
What are the key properties of 4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine?
4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine has a molecular weight of 620.93 g/mol, XLogP of 10.54, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[2,2-bis(4-methylsulfanylphenyl)ethenyl]pyrimidine is sourced from PubChem (CID 139095952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).