[4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate

C34H54GeN2O3 — CID 58671893

IUPAC[4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(-c3ncc(OCCCCCC[Ge](CC)(CC)CC)cn3)cc2)CC1
InChIInChI=1S/C34H54GeN2O3/c1-5-9-12-15-28-16-18-30(19-17-28)34(38)40-31-22-20-29(21-23-31)33-36-26-32(27-37-33)39-25-14-11-10-13-24-35(6-2,7-3)8-4/h20-23,26-28,30H,5-19,24-25H2,1-4H3
InChIKeyFPUREAISXRKCMV-UHFFFAOYSA-N
MW611.43 g/mol
LogP9.88
Rot. Bonds18

About [4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate

[4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 58671893) has the molecular formula C34H54GeN2O3 and a molecular weight of 611.43 g/mol. Its IUPAC name is [4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID58671893
Molecular FormulaC34H54GeN2O3
Molecular Weight611.43 g/mol
Exact Mass612.33
IUPAC Name[4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(-c3ncc(OCCCCCC[Ge](CC)(CC)CC)cn3)cc2)CC1
InChIInChI=1S/C34H54GeN2O3/c1-5-9-12-15-28-16-18-30(19-17-28)34(38)40-31-22-20-29(21-23-31)33-36-26-32(27-37-33)39-25-14-11-10-13-24-35(6-2,7-3)8-4/h20-23,26-28,30H,5-19,24-25H2,1-4H3
InChIKeyFPUREAISXRKCMV-UHFFFAOYSA-N
XLogP9.88
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.43
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
CID 22085460
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 70432166
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[5-chloro-6-(4-octoxyphenyl)-3-pyridinyl] 4-pentylcyclohexane-1-carboxylate
CID 54452770
2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
CID 19083480
[4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734038
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405

Frequently Asked Questions

What is the IUPAC name of [4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate (CID 58671893) is [4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(-c3ncc(OCCCCCC[Ge](CC)(CC)CC)cn3)cc2)CC1.
What is the InChIKey of [4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is FPUREAISXRKCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54GeN2O3/c1-5-9-12-15-28-16-18-30(19-17-28)34(38)40-31-22-20-29(21-23-31)33-36-26-32(27-37-33)39-25-14-11-10-13-24-35(6-2,7-3)8-4/h20-23,26-28,30H,5-19,24-25H2,1-4H3.
What are the key properties of [4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate?
[4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 611.43 g/mol, XLogP of 9.88, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 58671893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).