cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane

C31H26NOPRe-2 — CID 23230124

IUPACcyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane
SMILESC1CCCC1.[C-]#CC#CC#CC#C.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H.C5H10.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-7-8-6-4-2;1-2-4-5-3-1;1-2;/h1-15H;1H;1-5H2;;/q;-1;;-1;
InChIKeyCURRPVBKVCQTMH-UHFFFAOYSA-N
MW645.74 g/mol
LogP5.93
Rot. Bonds3

About cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane

cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane (PubChem CID 23230124) has the molecular formula C31H26NOPRe-2 and a molecular weight of 645.74 g/mol. Its IUPAC name is cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane.

Molecular Properties

Compound Namecyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane
PubChem CID23230124
Molecular FormulaC31H26NOPRe-2
Molecular Weight645.74 g/mol
Exact Mass646.13
IUPAC Namecyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane
SMILESC1CCCC1.[C-]#CC#CC#CC#C.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C8H.C5H10.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-7-8-6-4-2;1-2-4-5-3-1;1-2;/h1-15H;1H;1-5H2;;/q;-1;;-1;
InChIKeyCURRPVBKVCQTMH-UHFFFAOYSA-N
XLogP5.93
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane?
The IUPAC name of cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane (CID 23230124) is cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane.
What is the SMILES notation for cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane?
The canonical SMILES for cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane is C1CCCC1.[C-]#CC#CC#CC#C.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane?
The InChIKey is CURRPVBKVCQTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C8H.C5H10.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-7-8-6-4-2;1-2-4-5-3-1;1-2;/h1-15H;1H;1-5H2;;/q;-1;;-1;.
What are the key properties of cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane?
cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane has a molecular weight of 645.74 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;nitroxyl anion;octa-1,3,5,7-tetrayne;rhenium;triphenylphosphane is sourced from PubChem (CID 23230124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).