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

C140H159FN12 — CID 167610785

IUPAC4-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
SMILESCC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cccc2nccnc12.CC(C)(C)c1ccnc2c(F)cccc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1nccc2ccccc12.CC(C)c1cccc2cnccc12.CC(C)c1cncc2ccccc12
InChIInChI=1S/C13H14FN.7C13H15N.C12H14N2.2C12H13N/c1-13(2,3)10-7-8-15-12-9(10)5-4-6-11(12)14;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12/h4-8H,1-3H3;7*4-9H,1-3H3;4-8H,1-3H3;2*3-9H,1-2H3
InChIKeyKZZXEKWZFFUMMO-UHFFFAOYSA-N
MW2028.89 g/mol
LogP38.04
Rot. Bonds2

About 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

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 (PubChem CID 167610785) has the molecular formula C140H159FN12 and a molecular weight of 2028.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167610785
Molecular FormulaC140H159FN12
Molecular Weight2028.89 g/mol
Exact Mass2027.28
IUPAC Name4-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
SMILESCC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cccc2nccnc12.CC(C)(C)c1ccnc2c(F)cccc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1nccc2ccccc12.CC(C)c1cccc2cnccc12.CC(C)c1cncc2ccccc12
InChIInChI=1S/C13H14FN.7C13H15N.C12H14N2.2C12H13N/c1-13(2,3)10-7-8-15-12-9(10)5-4-6-11(12)14;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12/h4-8H,1-3H3;7*4-9H,1-3H3;4-8H,1-3H3;2*3-9H,1-2H3
InChIKeyKZZXEKWZFFUMMO-UHFFFAOYSA-N
XLogP38.04
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002028.89
LogP ≤ 538.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc2ccccc2n1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1cccc2cccnc12.CC(C)(C)c1cccc2ncccc12.CC(C)(C)c1cccc2nccnc12.CC(C)(C)c1ccnc2c(F)cccc12.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1nccc2ccccc12.CC(C)c1cccc2cnccc12.CC(C)c1cncc2ccccc12.
What is the InChIKey of 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?
The InChIKey is KZZXEKWZFFUMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN.7C13H15N.C12H14N2.2C12H13N/c1-13(2,3)10-7-8-15-12-9(10)5-4-6-11(12)14;1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)11-8-4-6-10-7-5-9-14-12(10)11;1-13(2,3)11-6-7-12-10(9-11)5-4-8-14-12;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-11-7-5-4-6-10(11)8-9-14-12;1-13(2,3)12-9-8-10-6-4-5-7-11(10)14-12;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-9(2)12-8-13-7-10-5-3-4-6-11(10)12/h4-8H,1-3H3;7*4-9H,1-3H3;4-8H,1-3H3;2*3-9H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 2028.89 g/mol, XLogP of 38.04, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167610785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).