5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine

C81H126N6S3 — CID 88656889

IUPAC5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(SCCCCCCCC)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(SCCCCCCCC)cc2)nc1.CCCCCCCCSc1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C28H44N2S.C27H42N2S.C26H40N2S/c1-3-5-7-9-11-12-13-15-17-25-23-29-28(30-24-25)26-18-20-27(21-19-26)31-22-16-14-10-8-6-4-2;1-3-5-7-9-11-12-14-16-24-22-28-27(29-23-24)25-17-19-26(20-18-25)30-21-15-13-10-8-6-4-2;1-3-5-7-9-11-13-15-23-21-27-26(28-22-23)24-16-18-25(19-17-24)29-20-14-12-10-8-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3;17-20,22-23H,3-16,21H2,1-2H3;16-19,21-22H,3-15,20H2,1-2H3
InChIKeyICOPAAOWJJCKIU-UHFFFAOYSA-N
MW1280.14 g/mol
LogP26.67
Rot. Bonds51

About 5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine

5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine (PubChem CID 88656889) has the molecular formula C81H126N6S3 and a molecular weight of 1280.14 g/mol. Its IUPAC name is 5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine.

Molecular Properties

Compound Name5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine
PubChem CID88656889
Molecular FormulaC81H126N6S3
Molecular Weight1280.14 g/mol
Exact Mass1278.92
IUPAC Name5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(SCCCCCCCC)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(SCCCCCCCC)cc2)nc1.CCCCCCCCSc1ccc(-c2ncc(CCCCCCCC)cn2)cc1
InChIInChI=1S/C28H44N2S.C27H42N2S.C26H40N2S/c1-3-5-7-9-11-12-13-15-17-25-23-29-28(30-24-25)26-18-20-27(21-19-26)31-22-16-14-10-8-6-4-2;1-3-5-7-9-11-12-14-16-24-22-28-27(29-23-24)25-17-19-26(20-18-25)30-21-15-13-10-8-6-4-2;1-3-5-7-9-11-13-15-23-21-27-26(28-22-23)24-16-18-25(19-17-24)29-20-14-12-10-8-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3;17-20,22-23H,3-16,21H2,1-2H3;16-19,21-22H,3-15,20H2,1-2H3
InChIKeyICOPAAOWJJCKIU-UHFFFAOYSA-N
XLogP26.67
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.14
LogP ≤ 526.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine?
The IUPAC name of 5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine (CID 88656889) is 5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine.
What is the SMILES notation for 5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine?
The canonical SMILES for 5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(SCCCCCCCC)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(SCCCCCCCC)cc2)nc1.CCCCCCCCSc1ccc(-c2ncc(CCCCCCCC)cn2)cc1.
What is the InChIKey of 5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine?
The InChIKey is ICOPAAOWJJCKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2S.C27H42N2S.C26H40N2S/c1-3-5-7-9-11-12-13-15-17-25-23-29-28(30-24-25)26-18-20-27(21-19-26)31-22-16-14-10-8-6-4-2;1-3-5-7-9-11-12-14-16-24-22-28-27(29-23-24)25-17-19-26(20-18-25)30-21-15-13-10-8-6-4-2;1-3-5-7-9-11-13-15-23-21-27-26(28-22-23)24-16-18-25(19-17-24)29-20-14-12-10-8-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3;17-20,22-23H,3-16,21H2,1-2H3;16-19,21-22H,3-15,20H2,1-2H3.
What are the key properties of 5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine?
5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine has a molecular weight of 1280.14 g/mol, XLogP of 26.67, 51 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-(4-octylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-octylsulfanylphenyl)pyrimidine;5-octyl-2-(4-octylsulfanylphenyl)pyrimidine is sourced from PubChem (CID 88656889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).