5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline

C101H121N3O4 — CID 167694337

IUPAC5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline
SMILESCC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2occc2c1
InChIInChI=1S/C14H16.3C13H15N.C12H16O.C12H14O.C12H16O.C12H14O/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;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;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10/h4-10H,1-3H3;3*4-9H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3
InChIKeyXKPPRNWDRMQGKY-UHFFFAOYSA-N
MW1441.10 g/mol
LogP28.03
Rot. Bonds

About 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline

5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline (PubChem CID 167694337) has the molecular formula C101H121N3O4 and a molecular weight of 1441.10 g/mol. Its IUPAC name is 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline.

Molecular Properties

Compound Name5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline
PubChem CID167694337
Molecular FormulaC101H121N3O4
Molecular Weight1441.10 g/mol
Exact Mass1439.94
IUPAC Name5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline
SMILESCC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2occc2c1
InChIInChI=1S/C14H16.3C13H15N.C12H16O.C12H14O.C12H16O.C12H14O/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;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;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10/h4-10H,1-3H3;3*4-9H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3
InChIKeyXKPPRNWDRMQGKY-UHFFFAOYSA-N
XLogP28.03
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001441.10
LogP ≤ 528.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline?
The IUPAC name of 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline (CID 167694337) is 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline.
What is the SMILES notation for 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline?
The canonical SMILES for 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline is CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OCC2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccc2cccnc2c1.CC(C)(C)c1ccc2ccncc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2ncccc2c1.CC(C)(C)c1ccc2occc2c1.
What is the InChIKey of 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline?
The InChIKey is XKPPRNWDRMQGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.3C13H15N.C12H16O.C12H14O.C12H16O.C12H14O/c1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;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;2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10/h4-10H,1-3H3;3*4-9H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-8H,1-3H3.
What are the key properties of 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline?
5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline has a molecular weight of 1441.10 g/mol, XLogP of 28.03, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;6-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butylisoquinoline;2-tert-butylnaphthalene;6-tert-butylquinoline;7-tert-butylquinoline is sourced from PubChem (CID 167694337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).