tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene)

C115H176FN5S — CID 157133499

IUPACtris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene)
SMILESCC(C)c1cccc(F)c1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1nccnc1C(C)C.CC(C)c1ncsc1C(C)C.Cc1ccc(C(C)C)c(C(C)C)c1.Cc1ccc(C(C)C)c(C(C)C)c1
InChIInChI=1S/2C13H20.C12H17F.3C12H18.2C11H17N.C10H16N2.C9H15NS/c2*1-9(2)12-7-6-11(5)8-13(12)10(3)4;1-8(2)10-6-5-7-11(13)12(10)9(3)4;3*1-9(2)11-7-5-6-8-12(11)10(3)4;2*1-8(2)10-6-5-7-12-11(10)9(3)4;1-7(2)9-10(8(3)4)12-6-5-11-9;1-6(2)8-9(7(3)4)11-5-10-8/h2*6-10H,1-5H3;5-9H,1-4H3;3*5-10H,1-4H3;2*5-9H,1-4H3;5-8H,1-4H3;5-7H,1-4H3
InChIKeyAJIQDHRYOGIFLE-UHFFFAOYSA-N
MW1679.77 g/mol
LogP37.13
Rot. Bonds20

About tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene)

tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene) (PubChem CID 157133499) has the molecular formula C115H176FN5S and a molecular weight of 1679.77 g/mol. Its IUPAC name is tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene).

Molecular Properties

Compound Nametris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene)
PubChem CID157133499
Molecular FormulaC115H176FN5S
Molecular Weight1679.77 g/mol
Exact Mass1678.36
IUPAC Nametris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene)
SMILESCC(C)c1cccc(F)c1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1nccnc1C(C)C.CC(C)c1ncsc1C(C)C.Cc1ccc(C(C)C)c(C(C)C)c1.Cc1ccc(C(C)C)c(C(C)C)c1
InChIInChI=1S/2C13H20.C12H17F.3C12H18.2C11H17N.C10H16N2.C9H15NS/c2*1-9(2)12-7-6-11(5)8-13(12)10(3)4;1-8(2)10-6-5-7-11(13)12(10)9(3)4;3*1-9(2)11-7-5-6-8-12(11)10(3)4;2*1-8(2)10-6-5-7-12-11(10)9(3)4;1-7(2)9-10(8(3)4)12-6-5-11-9;1-6(2)8-9(7(3)4)11-5-10-8/h2*6-10H,1-5H3;5-9H,1-4H3;3*5-10H,1-4H3;2*5-9H,1-4H3;5-8H,1-4H3;5-7H,1-4H3
InChIKeyAJIQDHRYOGIFLE-UHFFFAOYSA-N
XLogP37.13
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001679.77
LogP ≤ 537.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene) with MolForge

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Related Compounds

1,2-di(propan-2-yl)benzene;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine
CID 161335876
5-[1-(2-fluorophenyl)ethylsulfanyl]-4-propan-2-yl-1,3-thiazole
CID 141313942
2,3-di(propan-2-yl)pyridine;ethanol
CID 159072457
[(2,5-dimethylphenyl)-(3-fluoro-2-pyridinyl)methyl]hydrazine
CID 105257809
1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)
CID 158080182
2,2,2-trifluoro-1-(2-fluoro-6-propan-2-ylphenyl)ethanamine
CID 134168222
1-chloro-4-methyl-2-propan-2-ylbenzene;3-chloro-2-propan-2-ylphenol;1-fluoro-2-propan-2-ylbenzene;3-fluoro-2-propan-2-ylphenol;5-methyl-4-propan-2-yl-1H-isoindole;4-propan-2-ylnaphthalen-2-ol
CID 159098837
(2-fluoro-5-methylphenyl)-quinolin-5-ylmethanamine
CID 105020084
1-(3-bromo-2-pyridinyl)-1-(2-fluoro-5-methylphenyl)-N-methylmethanamine
CID 113398514
1,3-difluoro-2-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 160709728
5-fluoro-4-propan-2-yl-1,3-thiazole
CID 138494786
1-(2-fluoro-4-methylphenyl)-N-methyl-1-quinolin-8-ylmethanamine
CID 105021150

Frequently Asked Questions

What is the IUPAC name of tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene)?
The IUPAC name of tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene) (CID 157133499) is tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene).
What is the SMILES notation for tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene)?
The canonical SMILES for tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene) is CC(C)c1cccc(F)c1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1nccnc1C(C)C.CC(C)c1ncsc1C(C)C.Cc1ccc(C(C)C)c(C(C)C)c1.Cc1ccc(C(C)C)c(C(C)C)c1.
What is the InChIKey of tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene)?
The InChIKey is AJIQDHRYOGIFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20.C12H17F.3C12H18.2C11H17N.C10H16N2.C9H15NS/c2*1-9(2)12-7-6-11(5)8-13(12)10(3)4;1-8(2)10-6-5-7-11(13)12(10)9(3)4;3*1-9(2)11-7-5-6-8-12(11)10(3)4;2*1-8(2)10-6-5-7-12-11(10)9(3)4;1-7(2)9-10(8(3)4)12-6-5-11-9;1-6(2)8-9(7(3)4)11-5-10-8/h2*6-10H,1-5H3;5-9H,1-4H3;3*5-10H,1-4H3;2*5-9H,1-4H3;5-8H,1-4H3;5-7H,1-4H3.
What are the key properties of tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene)?
tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene) has a molecular weight of 1679.77 g/mol, XLogP of 37.13, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,2-di(propan-2-yl)benzene);2,3-di(propan-2-yl)pyrazine;bis(2,3-di(propan-2-yl)pyridine);4,5-di(propan-2-yl)-1,3-thiazole;1-fluoro-2,3-di(propan-2-yl)benzene;bis(4-methyl-1,2-di(propan-2-yl)benzene) is sourced from PubChem (CID 157133499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).