1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine

C45H71N3 — CID 157149020

IUPAC1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine
SMILESCC(C)C1=CC=CCN1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1ccncc1C(C)C
InChIInChI=1S/C12H18.C11H17N.C11H19N.C11H17N/c1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-5-6-12-7-11(10)9(3)4;1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-6-5-7-12-11(10)9(3)4/h5-10H,1-4H3;5-9H,1-4H3;5-7,9-10H,8H2,1-4H3;5-9H,1-4H3
InChIKeyALAQHWWJZUZRHU-UHFFFAOYSA-N
MW654.08 g/mol
LogP13.40
Rot. Bonds8

About 1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine

1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine (PubChem CID 157149020) has the molecular formula C45H71N3 and a molecular weight of 654.08 g/mol. Its IUPAC name is 1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine.

Molecular Properties

Compound Name1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine
PubChem CID157149020
Molecular FormulaC45H71N3
Molecular Weight654.08 g/mol
Exact Mass653.56
IUPAC Name1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine
SMILESCC(C)C1=CC=CCN1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1ccncc1C(C)C
InChIInChI=1S/C12H18.C11H17N.C11H19N.C11H17N/c1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-5-6-12-7-11(10)9(3)4;1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-6-5-7-12-11(10)9(3)4/h5-10H,1-4H3;5-9H,1-4H3;5-7,9-10H,8H2,1-4H3;5-9H,1-4H3
InChIKeyALAQHWWJZUZRHU-UHFFFAOYSA-N
XLogP13.40
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.08
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine 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

1,2-di(propan-2-yl)benzene;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine
CID 161335876
1,2-di(propan-2-yl)benzene;3,4-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine)
CID 159280113
1,2-di(propan-2-yl)benzene;3,4-di(propan-2-yl)pyridazine;4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine)
CID 162214419
ethane;3-methyl-2-propan-2-ylpyridine;bis(4-methyl-3-propan-2-ylpyridine)
CID 167681934
ethane;methane;3-methyl-2-propan-2-ylpyridine;3-methyl-4-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine
CID 159258113
2,3-di(propan-2-yl)pyridine;ethanol
CID 159072457
1-methyl-6-propan-2-yl-2H-pyridine
CID 56628692
1,3-di(propan-2-yl)piperazine;2,3-di(propan-2-yl)pyridine;4,5-di(propan-2-yl)pyrimidine;methane
CID 157218723
2-pentan-2-yl-3-propan-2-ylpyridine
CID 155486125
1,4-di(propan-2-yl)-2,6-naphthyridine
CID 130377986
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
3-methylsulfanyl-2-propan-2-ylpyridine
CID 18741288

Frequently Asked Questions

What is the IUPAC name of 1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine?
The IUPAC name of 1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine (CID 157149020) is 1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine.
What is the SMILES notation for 1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine?
The canonical SMILES for 1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine is CC(C)C1=CC=CCN1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1cccnc1C(C)C.CC(C)c1ccncc1C(C)C.
What is the InChIKey of 1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine?
The InChIKey is ALAQHWWJZUZRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C11H17N.C11H19N.C11H17N/c1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-5-6-12-7-11(10)9(3)4;1-9(2)11-7-5-6-8-12(11)10(3)4;1-8(2)10-6-5-7-12-11(10)9(3)4/h5-10H,1-4H3;5-9H,1-4H3;5-7,9-10H,8H2,1-4H3;5-9H,1-4H3.
What are the key properties of 1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine?
1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine has a molecular weight of 654.08 g/mol, XLogP of 13.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(propan-2-yl)benzene;1,6-di(propan-2-yl)-2H-pyridine;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine is sourced from PubChem (CID 157149020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).