2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline

C23H25N — CID 23652181

IUPAC2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline
SMILESCC1(C)c2cccc3cccc(c23)C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C23H25N/c1-22(2)19-14-8-12-18-13-9-15-20(21(18)19)23(3,4)24(22)16-17-10-6-5-7-11-17/h5-15H,16H2,1-4H3
InChIKeySSESAHJHMLOVQK-UHFFFAOYSA-N
MW315.46 g/mol
LogP5.83
Rot. Bonds2

About 2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline

2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline (PubChem CID 23652181) has the molecular formula C23H25N and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline.

Molecular Properties

Compound Name2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline
PubChem CID23652181
Molecular FormulaC23H25N
Molecular Weight315.46 g/mol
Exact Mass315.20
IUPAC Name2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline
SMILESCC1(C)c2cccc3cccc(c23)C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C23H25N/c1-22(2)19-14-8-12-18-13-9-15-20(21(18)19)23(3,4)24(22)16-17-10-6-5-7-11-17/h5-15H,16H2,1-4H3
InChIKeySSESAHJHMLOVQK-UHFFFAOYSA-N
XLogP5.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline?
The IUPAC name of 2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline (CID 23652181) is 2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline.
What is the SMILES notation for 2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline?
The canonical SMILES for 2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline is CC1(C)c2cccc3cccc(c23)C(C)(C)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline?
The InChIKey is SSESAHJHMLOVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N/c1-22(2)19-14-8-12-18-13-9-15-20(21(18)19)23(3,4)24(22)16-17-10-6-5-7-11-17/h5-15H,16H2,1-4H3.
What are the key properties of 2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline?
2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline has a molecular weight of 315.46 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1,3,3-tetramethylbenzo[de]isoquinoline is sourced from PubChem (CID 23652181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).