furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene

C69H140N6O2S — CID 162145566

IUPACfuran;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene
SMILESC1=CCN=C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cn[nH]n1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnoc1
InChIInChI=1S/C5H9N3.C5H5N.C4H5N.C4H4O.C4H4S.11C4H10.C3H3NO/c1-4(2)5-3-6-8-7-5;1-2-4-6-5-3-1;3*1-2-4-5-3-1;11*1-4(2)3;1-2-4-5-3-1/h3-4H,1-2H3,(H,6,7,8);1-5H;1-3H,4H2;2*1-4H;11*4H,1-3H3;1-3H
InChIKeyZKMSPUBUMAEPPS-UHFFFAOYSA-N
MW1117.99 g/mol
LogP24.62
Rot. Bonds1

About furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene

furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene (PubChem CID 162145566) has the molecular formula C69H140N6O2S and a molecular weight of 1117.99 g/mol. Its IUPAC name is furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene.

Molecular Properties

Compound Namefuran;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene
PubChem CID162145566
Molecular FormulaC69H140N6O2S
Molecular Weight1117.99 g/mol
Exact Mass1117.08
IUPAC Namefuran;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene
SMILESC1=CCN=C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cn[nH]n1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnoc1
InChIInChI=1S/C5H9N3.C5H5N.C4H5N.C4H4O.C4H4S.11C4H10.C3H3NO/c1-4(2)5-3-6-8-7-5;1-2-4-6-5-3-1;3*1-2-4-5-3-1;11*1-4(2)3;1-2-4-5-3-1/h3-4H,1-2H3,(H,6,7,8);1-5H;1-3H,4H2;2*1-4H;11*4H,1-3H3;1-3H
InChIKeyZKMSPUBUMAEPPS-UHFFFAOYSA-N
XLogP24.62
TPSA105.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.99
LogP ≤ 524.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene?
The IUPAC name of furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene (CID 162145566) is furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene.
What is the SMILES notation for furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene?
The canonical SMILES for furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene is C1=CCN=C1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cn[nH]n1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnoc1.
What is the InChIKey of furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene?
The InChIKey is ZKMSPUBUMAEPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3.C5H5N.C4H5N.C4H4O.C4H4S.11C4H10.C3H3NO/c1-4(2)5-3-6-8-7-5;1-2-4-6-5-3-1;3*1-2-4-5-3-1;11*1-4(2)3;1-2-4-5-3-1/h3-4H,1-2H3,(H,6,7,8);1-5H;1-3H,4H2;2*1-4H;11*4H,1-3H3;1-3H.
What are the key properties of furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene?
furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene has a molecular weight of 1117.99 g/mol, XLogP of 24.62, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for furan;undecakis(2-methylpropane);1,2-oxazole;4-propan-2-yl-2H-triazole;pyridine;2H-pyrrole;thiophene is sourced from PubChem (CID 162145566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).