cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine

C31H52N2 — CID 159528038

IUPACcumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
SMILESCC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1
InChIInChI=1S/C9H12.2C8H11N.3C2H6/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;3*1-2/h3-8H,1-2H3;2*3-7H,1-2H3;3*1-2H3
InChIKeyMCPZOXXRKMLEBM-UHFFFAOYSA-N
MW452.77 g/mol
LogP10.30
Rot. Bonds3

About cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine

cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine (PubChem CID 159528038) has the molecular formula C31H52N2 and a molecular weight of 452.77 g/mol. Its IUPAC name is cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine.

Molecular Properties

Compound Namecumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
PubChem CID159528038
Molecular FormulaC31H52N2
Molecular Weight452.77 g/mol
Exact Mass452.41
IUPAC Namecumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
SMILESCC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1
InChIInChI=1S/C9H12.2C8H11N.3C2H6/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;3*1-2/h3-8H,1-2H3;2*3-7H,1-2H3;3*1-2H3
InChIKeyMCPZOXXRKMLEBM-UHFFFAOYSA-N
XLogP10.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine)
CID 158875666
2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 155572043
methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 158880002
cumene;ethane;2-propan-2-ylpyridine
CID 160627938
cumene;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 159892681
ethane;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine
CID 159241215
cumene;methane;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine
CID 161373838
ethane;methane;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine
CID 159280062
2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine
CID 157089841
ethane;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 159031608
ethane;methane;2-propan-2-ylpyrazine;3-propan-2-ylpyridine
CID 161329033
ethane;4-propan-2-ylpyridazine;bis(2-propan-2-ylpyridine);tris(3-propan-2-ylpyridine);bis(4-propan-2-ylpyridine);4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine
CID 159364646

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The IUPAC name of cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine (CID 159528038) is cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine.
What is the SMILES notation for cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The canonical SMILES for cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine is CC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.
What is the InChIKey of cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
The InChIKey is MCPZOXXRKMLEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C8H11N.3C2H6/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;3*1-2/h3-8H,1-2H3;2*3-7H,1-2H3;3*1-2H3.
What are the key properties of cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine?
cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine has a molecular weight of 452.77 g/mol, XLogP of 10.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine is sourced from PubChem (CID 159528038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).