4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine

C69H82N10 — CID 158657504

IUPAC4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine
SMILESCC(C)(C)c1cncc2ccccc12.CC(C)(C)c1ncc2ccccc2n1.CC(C)(C)c1nncc2ccccc12.CC(C)(C)c1nncc2ccccc12.CC(C)(C)c1nncc2ccccc12.CC(C)c1ccncc1
InChIInChI=1S/C13H15N.4C12H14N2.C8H11N/c1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11;3*1-12(2,3)11-10-7-5-4-6-9(10)8-13-14-11;1-7(2)8-3-5-9-6-4-8/h4-9H,1-3H3;4*4-8H,1-3H3;3-7H,1-2H3
InChIKeyICIBIPLRSPEWAD-UHFFFAOYSA-N
MW1051.49 g/mol
LogP17.45
Rot. Bonds1

About 4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine

4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine (PubChem CID 158657504) has the molecular formula C69H82N10 and a molecular weight of 1051.49 g/mol. Its IUPAC name is 4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine.

Molecular Properties

Compound Name4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine
PubChem CID158657504
Molecular FormulaC69H82N10
Molecular Weight1051.49 g/mol
Exact Mass1050.67
IUPAC Name4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine
SMILESCC(C)(C)c1cncc2ccccc12.CC(C)(C)c1ncc2ccccc2n1.CC(C)(C)c1nncc2ccccc12.CC(C)(C)c1nncc2ccccc12.CC(C)(C)c1nncc2ccccc12.CC(C)c1ccncc1
InChIInChI=1S/C13H15N.4C12H14N2.C8H11N/c1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11;3*1-12(2,3)11-10-7-5-4-6-9(10)8-13-14-11;1-7(2)8-3-5-9-6-4-8/h4-9H,1-3H3;4*4-8H,1-3H3;3-7H,1-2H3
InChIKeyICIBIPLRSPEWAD-UHFFFAOYSA-N
XLogP17.45
TPSA128.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.49
LogP ≤ 517.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine with MolForge

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Related Compounds

2-tert-butyl-5-propan-2-ylquinazoline
CID 166928250
8-(2-isoquinolin-5-ylpropan-2-yl)-3-propan-2-ylquinoline
CID 129214041
2-isoquinolin-5-yl-3-methylbutan-2-amine
CID 62811791
1-quinazolin-2-ylphthalazine
CID 57181955
1-isoquinolin-4-yl-N-methyl-1-pyridin-4-ylmethanamine
CID 63938040
4-(4-chloro-2-methylpentan-2-yl)isoquinoline
CID 64717256
4-tert-butylpyrido[2,3-c]pyridazine
CID 59647526
4-tert-butyl-1-propan-2-ylisoquinoline
CID 170136172
N-[(4-propan-2-ylphenyl)methyl]quinazolin-2-amine
CID 114789025
3-tert-butyl-5-propan-2-yl-1,2,4-triazine
CID 170117285
4-(2-methylpentan-2-yl)isoquinoline
CID 139319427
(1R)-N-(isoquinolin-4-ylmethyl)-1-pyridin-4-ylethanamine
CID 104503981

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine?
The IUPAC name of 4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine (CID 158657504) is 4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine.
What is the SMILES notation for 4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine?
The canonical SMILES for 4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine is CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1ncc2ccccc2n1.CC(C)(C)c1nncc2ccccc12.CC(C)(C)c1nncc2ccccc12.CC(C)(C)c1nncc2ccccc12.CC(C)c1ccncc1.
What is the InChIKey of 4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine?
The InChIKey is ICIBIPLRSPEWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.4C12H14N2.C8H11N/c1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11;3*1-12(2,3)11-10-7-5-4-6-9(10)8-13-14-11;1-7(2)8-3-5-9-6-4-8/h4-9H,1-3H3;4*4-8H,1-3H3;3-7H,1-2H3.
What are the key properties of 4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine?
4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine has a molecular weight of 1051.49 g/mol, XLogP of 17.45, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylisoquinoline;tris(1-tert-butylphthalazine);2-tert-butylquinazoline;4-propan-2-ylpyridine is sourced from PubChem (CID 158657504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).