1,2-ditert-butylbenzene;3,4-ditert-butylpyridine

C27H43N — CID 158272482

IUPAC1,2-ditert-butylbenzene;3,4-ditert-butylpyridine
SMILESCC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C
InChIInChI=1S/C14H22.C13H21N/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7-10H,1-6H3;7-9H,1-6H3
InChIKeyGJFBFOQRQGUEMQ-UHFFFAOYSA-N
MW381.65 g/mol
LogP7.96
Rot. Bonds

About 1,2-ditert-butylbenzene;3,4-ditert-butylpyridine

1,2-ditert-butylbenzene;3,4-ditert-butylpyridine (PubChem CID 158272482) has the molecular formula C27H43N and a molecular weight of 381.65 g/mol. Its IUPAC name is 1,2-ditert-butylbenzene;3,4-ditert-butylpyridine.

Molecular Properties

Compound Name1,2-ditert-butylbenzene;3,4-ditert-butylpyridine
PubChem CID158272482
Molecular FormulaC27H43N
Molecular Weight381.65 g/mol
Exact Mass381.34
IUPAC Name1,2-ditert-butylbenzene;3,4-ditert-butylpyridine
SMILESCC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C
InChIInChI=1S/C14H22.C13H21N/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7-10H,1-6H3;7-9H,1-6H3
InChIKeyGJFBFOQRQGUEMQ-UHFFFAOYSA-N
XLogP7.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,2-ditert-butylbenzene;3,4-ditert-butylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1,2-ditert-butylbenzene);3,4-ditert-butylpyridine;1,1,1-trifluoroethane
CID 161373964
3,4-ditert-butylpyridine
CID 13244751
CID 175472927
CID 175472927
tris(1,2-ditert-butylbenzene);methanol
CID 175055057
3-tert-butyl-4-propan-2-ylpyridine
CID 59734411
1-tert-butyl-2-[2-(2-tert-butylphenyl)propan-2-yl]benzene
CID 101326641
(2-tert-butylphenyl)-(4-methyl-3-pyridinyl)methanol
CID 115817782
2,3-ditert-butylpyrazine;bis(3,4-ditert-butylpyridazine);4,5-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);bis(4,5-ditert-butylpyrimidine);ethane
CID 161131655
(2-tert-butylphenyl)-(3-fluoro-4-pyridinyl)methanamine
CID 105038455
1-(4-tert-butyl-3-pyridinyl)-2,2-dimethylpropan-1-one
CID 20585689
4-tert-butyl-3-nitropyridine
CID 59463874
4-(2-tert-butylphenoxy)-3-(chloromethyl)pyridine
CID 81234744

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylbenzene;3,4-ditert-butylpyridine?
The IUPAC name of 1,2-ditert-butylbenzene;3,4-ditert-butylpyridine (CID 158272482) is 1,2-ditert-butylbenzene;3,4-ditert-butylpyridine.
What is the SMILES notation for 1,2-ditert-butylbenzene;3,4-ditert-butylpyridine?
The canonical SMILES for 1,2-ditert-butylbenzene;3,4-ditert-butylpyridine is CC(C)(C)c1ccccc1C(C)(C)C.CC(C)(C)c1ccncc1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butylbenzene;3,4-ditert-butylpyridine?
The InChIKey is GJFBFOQRQGUEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C13H21N/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-14-9-11(10)13(4,5)6/h7-10H,1-6H3;7-9H,1-6H3.
What are the key properties of 1,2-ditert-butylbenzene;3,4-ditert-butylpyridine?
1,2-ditert-butylbenzene;3,4-ditert-butylpyridine has a molecular weight of 381.65 g/mol, XLogP of 7.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylbenzene;3,4-ditert-butylpyridine is sourced from PubChem (CID 158272482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).