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

C72H108N6S3 — CID 88656899

IUPAC5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(SCCCCC)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(SCCCCC)cc2)nc1.CCCCCCCCc1cnc(-c2ccc(SCCCCC)cc2)nc1
InChIInChI=1S/C25H38N2S.C24H36N2S.C23H34N2S/c1-3-5-7-8-9-10-11-12-14-22-20-26-25(27-21-22)23-15-17-24(18-16-23)28-19-13-6-4-2;1-3-5-7-8-9-10-11-13-21-19-25-24(26-20-21)22-14-16-23(17-15-22)27-18-12-6-4-2;1-3-5-7-8-9-10-12-20-18-24-23(25-19-20)21-13-15-22(16-14-21)26-17-11-6-4-2/h15-18,20-21H,3-14,19H2,1-2H3;14-17,19-20H,3-13,18H2,1-2H3;13-16,18-19H,3-12,17H2,1-2H3
InChIKeyUDAUVLVDGHNMCX-UHFFFAOYSA-N
MW1153.90 g/mol
LogP23.16
Rot. Bonds42

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

5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine (PubChem CID 88656899) has the molecular formula C72H108N6S3 and a molecular weight of 1153.90 g/mol. Its IUPAC name is 5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine.

Molecular Properties

Compound Name5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine
PubChem CID88656899
Molecular FormulaC72H108N6S3
Molecular Weight1153.90 g/mol
Exact Mass1152.78
IUPAC Name5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(SCCCCC)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(SCCCCC)cc2)nc1.CCCCCCCCc1cnc(-c2ccc(SCCCCC)cc2)nc1
InChIInChI=1S/C25H38N2S.C24H36N2S.C23H34N2S/c1-3-5-7-8-9-10-11-12-14-22-20-26-25(27-21-22)23-15-17-24(18-16-23)28-19-13-6-4-2;1-3-5-7-8-9-10-11-13-21-19-25-24(26-20-21)22-14-16-23(17-15-22)27-18-12-6-4-2;1-3-5-7-8-9-10-12-20-18-24-23(25-19-20)21-13-15-22(16-14-21)26-17-11-6-4-2/h15-18,20-21H,3-14,19H2,1-2H3;14-17,19-20H,3-13,18H2,1-2H3;13-16,18-19H,3-12,17H2,1-2H3
InChIKeyUDAUVLVDGHNMCX-UHFFFAOYSA-N
XLogP23.16
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.90
LogP ≤ 523.16
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-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine?
The IUPAC name of 5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine (CID 88656899) is 5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine.
What is the SMILES notation for 5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine?
The canonical SMILES for 5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(SCCCCC)cc2)nc1.CCCCCCCCCc1cnc(-c2ccc(SCCCCC)cc2)nc1.CCCCCCCCc1cnc(-c2ccc(SCCCCC)cc2)nc1.
What is the InChIKey of 5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine?
The InChIKey is UDAUVLVDGHNMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2S.C24H36N2S.C23H34N2S/c1-3-5-7-8-9-10-11-12-14-22-20-26-25(27-21-22)23-15-17-24(18-16-23)28-19-13-6-4-2;1-3-5-7-8-9-10-11-13-21-19-25-24(26-20-21)22-14-16-23(17-15-22)27-18-12-6-4-2;1-3-5-7-8-9-10-12-20-18-24-23(25-19-20)21-13-15-22(16-14-21)26-17-11-6-4-2/h15-18,20-21H,3-14,19H2,1-2H3;14-17,19-20H,3-13,18H2,1-2H3;13-16,18-19H,3-12,17H2,1-2H3.
What are the key properties of 5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine?
5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine has a molecular weight of 1153.90 g/mol, XLogP of 23.16, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-nonyl-2-(4-pentylsulfanylphenyl)pyrimidine;5-octyl-2-(4-pentylsulfanylphenyl)pyrimidine is sourced from PubChem (CID 88656899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).