2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline

C18H27N — CID 129268214

IUPAC2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline
SMILESC=C1C2=C(C=CN1C(C)(C)C)C(C(C)(C)C)=CCC2
InChIInChI=1S/C18H27N/c1-13-14-9-8-10-16(17(2,3)4)15(14)11-12-19(13)18(5,6)7/h10-12H,1,8-9H2,2-7H3
InChIKeyPZZKBJZUYALYMF-UHFFFAOYSA-N
MW257.42 g/mol
LogP5.19
Rot. Bonds

About 2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline

2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline (PubChem CID 129268214) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline.

Molecular Properties

Compound Name2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline
PubChem CID129268214
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline
SMILESC=C1C2=C(C=CN1C(C)(C)C)C(C(C)(C)C)=CCC2
InChIInChI=1S/C18H27N/c1-13-14-9-8-10-16(17(2,3)4)15(14)11-12-19(13)18(5,6)7/h10-12H,1,8-9H2,2-7H3
InChIKeyPZZKBJZUYALYMF-UHFFFAOYSA-N
XLogP5.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline?
The IUPAC name of 2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline (CID 129268214) is 2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline.
What is the SMILES notation for 2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline?
The canonical SMILES for 2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline is C=C1C2=C(C=CN1C(C)(C)C)C(C(C)(C)C)=CCC2.
What is the InChIKey of 2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline?
The InChIKey is PZZKBJZUYALYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-13-14-9-8-10-16(17(2,3)4)15(14)11-12-19(13)18(5,6)7/h10-12H,1,8-9H2,2-7H3.
What are the key properties of 2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline?
2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline has a molecular weight of 257.42 g/mol, XLogP of 5.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1-methylidene-7,8-dihydroisoquinoline is sourced from PubChem (CID 129268214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).