pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine

C147H194Cl6F12N3O+ — CID 161250660

IUPACpentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine
SMILESCC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1C1CC1.COc1cc(C)ccc1C(C)C.Cc1ccc(C(C)C)[n+](N(C)C)c1.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1cnc(C(C)C)c(Cl)c1
InChIInChI=1S/C12H16.3C11H13F3.C11H19N2.C11H16O.C11H16.5C10H13Cl.C10H11F3.C9H12ClN/c1-9(2)11-5-3-4-6-12(11)10-7-8-10;3*1-7(2)9-5-4-8(3)6-10(9)11(12,13)14;1-9(2)11-7-6-10(3)8-13(11)12(4)5;1-8(2)10-6-5-9(3)7-11(10)12-4;1-8(2)11-6-5-9(3)7-10(11)4;5*1-7(2)9-5-4-8(3)6-10(9)11;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-6(2)9-8(10)4-7(3)5-11-9/h3-6,9-10H,7-8H2,1-2H3;3*4-7H,1-3H3;6-9H,1-5H3;5-8H,1-4H3;5-8H,1-4H3;5*4-7H,1-3H3;3-7H,1-2H3;4-6H,1-3H3/q;;;;+1;;;;;;;;;
InChIKeyXZVUKIYTSQQFEI-UHFFFAOYSA-N
MW2459.88 g/mol
LogP50.11
Rot. Bonds17

About pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine

pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine (PubChem CID 161250660) has the molecular formula C147H194Cl6F12N3O+ and a molecular weight of 2459.88 g/mol. Its IUPAC name is pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine.

Molecular Properties

Compound Namepentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine
PubChem CID161250660
Molecular FormulaC147H194Cl6F12N3O+
Molecular Weight2459.88 g/mol
Exact Mass2455.32
IUPAC Namepentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine
SMILESCC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1C1CC1.COc1cc(C)ccc1C(C)C.Cc1ccc(C(C)C)[n+](N(C)C)c1.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1cnc(C(C)C)c(Cl)c1
InChIInChI=1S/C12H16.3C11H13F3.C11H19N2.C11H16O.C11H16.5C10H13Cl.C10H11F3.C9H12ClN/c1-9(2)11-5-3-4-6-12(11)10-7-8-10;3*1-7(2)9-5-4-8(3)6-10(9)11(12,13)14;1-9(2)11-7-6-10(3)8-13(11)12(4)5;1-8(2)10-6-5-9(3)7-11(10)12-4;1-8(2)11-6-5-9(3)7-10(11)4;5*1-7(2)9-5-4-8(3)6-10(9)11;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-6(2)9-8(10)4-7(3)5-11-9/h3-6,9-10H,7-8H2,1-2H3;3*4-7H,1-3H3;6-9H,1-5H3;5-8H,1-4H3;5-8H,1-4H3;5*4-7H,1-3H3;3-7H,1-2H3;4-6H,1-3H3/q;;;;+1;;;;;;;;;
InChIKeyXZVUKIYTSQQFEI-UHFFFAOYSA-N
XLogP50.11
TPSA29.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms169
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002459.88
LogP ≤ 550.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine?
The IUPAC name of pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine (CID 161250660) is pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine.
What is the SMILES notation for pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine?
The canonical SMILES for pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine is CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccc1C1CC1.COc1cc(C)ccc1C(C)C.Cc1ccc(C(C)C)[n+](N(C)C)c1.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1ccc(C(C)C)c(Cl)c1.Cc1cnc(C(C)C)c(Cl)c1.
What is the InChIKey of pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine?
The InChIKey is XZVUKIYTSQQFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.3C11H13F3.C11H19N2.C11H16O.C11H16.5C10H13Cl.C10H11F3.C9H12ClN/c1-9(2)11-5-3-4-6-12(11)10-7-8-10;3*1-7(2)9-5-4-8(3)6-10(9)11(12,13)14;1-9(2)11-7-6-10(3)8-13(11)12(4)5;1-8(2)10-6-5-9(3)7-11(10)12-4;1-8(2)11-6-5-9(3)7-10(11)4;5*1-7(2)9-5-4-8(3)6-10(9)11;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-6(2)9-8(10)4-7(3)5-11-9/h3-6,9-10H,7-8H2,1-2H3;3*4-7H,1-3H3;6-9H,1-5H3;5-8H,1-4H3;5-8H,1-4H3;5*4-7H,1-3H3;3-7H,1-2H3;4-6H,1-3H3/q;;;;+1;;;;;;;;;.
What are the key properties of pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine?
pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine has a molecular weight of 2459.88 g/mol, XLogP of 50.11, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2-chloro-4-methyl-1-propan-2-ylbenzene);3-chloro-5-methyl-2-propan-2-ylpyridine;1-cyclopropyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;2-methoxy-4-methyl-1-propan-2-ylbenzene;tris(4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene);1-propan-2-yl-2-(trifluoromethyl)benzene;N,N,5-trimethyl-2-propan-2-ylpyridin-1-ium-1-amine is sourced from PubChem (CID 161250660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).