octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene

C179H436N12 — CID 162149303

IUPACoctakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CCC.CCC.CCC.CCC.CCCN1C(C)C(C)CC(C)C1C.CCCN1[C@H](C)[C@H](C)C[C@H](C)[C@@H]1C.CCCN1[C@H](C)[C@H](C)C[C@H](C)[C@@H]1C.CCCN1[C@H](C)[C@H](C)C[C@H](C)[C@@H]1C.C[C@@H]1[C@H](C)[C@H](C)C[C@@H]1C.C[C@@H]1[C@H](C)[C@H](C)C[C@@H]1C.C[C@@H]1[C@H](C)[C@H](C)C[C@@H]1C.C[C@@H]1[C@H](C)[C@H](C)C[C@@H]1C.Cc1ccccc1
InChIInChI=1S/4C12H25N.4C9H18.C7H8.4C3H8.8C2H3N.20C2H6.20CH4/c4*1-6-7-13-11(4)9(2)8-10(3)12(13)5;4*1-6-5-7(2)9(4)8(6)3;1-7-5-3-2-4-6-7;4*1-3-2;8*1-2-3;20*1-2;;;;;;;;;;;;;;;;;;;;/h4*9-12H,6-8H2,1-5H3;4*6-9H,5H2,1-4H3;2-6H,1H3;4*3H2,1-2H3;8*1H3;20*1-2H3;20*1H4/t3*9-,10+,11-,12+;;4*6-,7+,8-,9+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyZKZCENCESIJSPV-QOLUIDFBSA-N
MW2757.54 g/mol
LogP69.49
Rot. Bonds8

About octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene

octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene (PubChem CID 162149303) has the molecular formula C179H436N12 and a molecular weight of 2757.54 g/mol. Its IUPAC name is octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene.

Molecular Properties

Compound Nameoctakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene
PubChem CID162149303
Molecular FormulaC179H436N12
Molecular Weight2757.54 g/mol
Exact Mass2755.45
IUPAC Nameoctakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CCC.CCC.CCC.CCC.CCCN1C(C)C(C)CC(C)C1C.CCCN1[C@H](C)[C@H](C)C[C@H](C)[C@@H]1C.CCCN1[C@H](C)[C@H](C)C[C@H](C)[C@@H]1C.CCCN1[C@H](C)[C@H](C)C[C@H](C)[C@@H]1C.C[C@@H]1[C@H](C)[C@H](C)C[C@@H]1C.C[C@@H]1[C@H](C)[C@H](C)C[C@@H]1C.C[C@@H]1[C@H](C)[C@H](C)C[C@@H]1C.C[C@@H]1[C@H](C)[C@H](C)C[C@@H]1C.Cc1ccccc1
InChIInChI=1S/4C12H25N.4C9H18.C7H8.4C3H8.8C2H3N.20C2H6.20CH4/c4*1-6-7-13-11(4)9(2)8-10(3)12(13)5;4*1-6-5-7(2)9(4)8(6)3;1-7-5-3-2-4-6-7;4*1-3-2;8*1-2-3;20*1-2;;;;;;;;;;;;;;;;;;;;/h4*9-12H,6-8H2,1-5H3;4*6-9H,5H2,1-4H3;2-6H,1H3;4*3H2,1-2H3;8*1H3;20*1-2H3;20*1H4/t3*9-,10+,11-,12+;;4*6-,7+,8-,9+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyZKZCENCESIJSPV-QOLUIDFBSA-N
XLogP69.49
TPSA203.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002757.54
LogP ≤ 569.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene?
The IUPAC name of octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene (CID 162149303) is octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene.
What is the SMILES notation for octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene?
The canonical SMILES for octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CCC.CCC.CCC.CCC.CCCN1C(C)C(C)CC(C)C1C.CCCN1[C@H](C)[C@H](C)C[C@H](C)[C@@H]1C.CCCN1[C@H](C)[C@H](C)C[C@H](C)[C@@H]1C.CCCN1[C@H](C)[C@H](C)C[C@H](C)[C@@H]1C.C[C@@H]1[C@H](C)[C@H](C)C[C@@H]1C.C[C@@H]1[C@H](C)[C@H](C)C[C@@H]1C.C[C@@H]1[C@H](C)[C@H](C)C[C@@H]1C.C[C@@H]1[C@H](C)[C@H](C)C[C@@H]1C.Cc1ccccc1.
What is the InChIKey of octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene?
The InChIKey is ZKZCENCESIJSPV-QOLUIDFBSA-N. The full InChI is InChI=1S/4C12H25N.4C9H18.C7H8.4C3H8.8C2H3N.20C2H6.20CH4/c4*1-6-7-13-11(4)9(2)8-10(3)12(13)5;4*1-6-5-7(2)9(4)8(6)3;1-7-5-3-2-4-6-7;4*1-3-2;8*1-2-3;20*1-2;;;;;;;;;;;;;;;;;;;;/h4*9-12H,6-8H2,1-5H3;4*6-9H,5H2,1-4H3;2-6H,1H3;4*3H2,1-2H3;8*1H3;20*1-2H3;20*1H4/t3*9-,10+,11-,12+;;4*6-,7+,8-,9+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene?
octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene has a molecular weight of 2757.54 g/mol, XLogP of 69.49, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(acetonitrile);ethane;methane;propane;tetrakis((1S,2S,3R,4R)-1,2,3,4-tetramethylcyclopentane);2,3,5,6-tetramethyl-1-propylpiperidine;tris((2S,3S,5R,6R)-2,3,5,6-tetramethyl-1-propylpiperidine);toluene is sourced from PubChem (CID 162149303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).