3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline

C91H105N7 — CID 163657036

IUPAC3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline
SMILESCC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cnc2ccccc2c1
InChIInChI=1S/7C13H15N/c1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12/h7*4-9H,1-3H3
InChIKeyIRDLPGFSUCJOCE-UHFFFAOYSA-N
MW1296.89 g/mol
LogP24.73
Rot. Bonds

About 3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline

3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline (PubChem CID 163657036) has the molecular formula C91H105N7 and a molecular weight of 1296.89 g/mol. Its IUPAC name is 3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline.

Molecular Properties

Compound Name3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline
PubChem CID163657036
Molecular FormulaC91H105N7
Molecular Weight1296.89 g/mol
Exact Mass1295.84
IUPAC Name3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline
SMILESCC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cnc2ccccc2c1
InChIInChI=1S/7C13H15N/c1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12/h7*4-9H,1-3H3
InChIKeyIRDLPGFSUCJOCE-UHFFFAOYSA-N
XLogP24.73
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.89
LogP ≤ 524.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline with MolForge

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Related Compounds

6-tert-butylquinoline;7-tert-butylquinoline
CID 159076219
acridine;isoquinoline;phenanthridine;quinoline
CID 159436284
ethane;6-methylisoquinoline;6-methylquinoline
CID 142912911
6-tert-butyl-2-methylquinoxaline;3-tert-butyl-1,5-naphthyridine;6-tert-butylquinoline;6-tert-butylquinoxaline
CID 157191671
4-tert-butyl-8-fluoroquinoline;1-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;4-tert-butylquinoline;5-tert-butylquinoline;6-tert-butylquinoline;8-tert-butylquinoline;5-tert-butylquinoxaline;4-propan-2-ylisoquinoline;5-propan-2-ylisoquinoline
CID 167610785
ethane;1,7-naphthyridine;quinoline
CID 145375138
6-tert-butyl-2-methylquinoxaline;6-tert-butylquinoline;6-tert-butylquinoxaline
CID 158095111
ethane;1-methylisoquinoline;3-methylisoquinoline;6-methylisoquinoline;7-methylisoquinoline;2-methyl-1,5-naphthyridine;2-methyl-1,6-naphthyridine;2-methylquinazoline;2-methylquinoline;3-methylquinoline;6-methylquinoline;7-methylquinoline;2-methylquinoxaline
CID 157224388
2,7-ditert-butyl-1,5-naphthyridine
CID 171466000
2-tert-butylquinoline;methane
CID 164995315
bis(4-tert-butyl-1H-indazole);5-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;4-tert-butylisoquinoline;7-tert-butylisoquinoline;3-tert-butyl-1,6-naphthyridine;3-tert-butyl-1,8-naphthyridine;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline;6-propan-2-ylisoquinoline
CID 160597576
6-tert-butyl-2-(2-methyl-2-quinolin-3-ylpropyl)quinoline
CID 131975391

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline?
The IUPAC name of 3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline (CID 163657036) is 3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline.
What is the SMILES notation for 3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline?
The canonical SMILES for 3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline is CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2cnccc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cnc2ccccc2c1.
What is the InChIKey of 3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline?
The InChIKey is IRDLPGFSUCJOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/7C13H15N/c1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-5-4-10-6-7-14-9-11(10)8-12;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12/h7*4-9H,1-3H3.
What are the key properties of 3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline?
3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline has a molecular weight of 1296.89 g/mol, XLogP of 24.73, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline is sourced from PubChem (CID 163657036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).