1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline

C26H26BNO2 — CID 102495452

IUPAC1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(-c2nccc3ccccc23)c2ccccc12
InChIInChI=1S/C26H26BNO2/c1-17-16-22(27-29-25(2,3)26(4,5)30-27)23(21-13-9-8-11-19(17)21)24-20-12-7-6-10-18(20)14-15-28-24/h6-16H,1-5H3
InChIKeyLMBLIYXJLAYMED-UHFFFAOYSA-N
MW395.31 g/mol
LogP5.66
Rot. Bonds2

About 1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline

1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline (PubChem CID 102495452) has the molecular formula C26H26BNO2 and a molecular weight of 395.31 g/mol. Its IUPAC name is 1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline
PubChem CID102495452
Molecular FormulaC26H26BNO2
Molecular Weight395.31 g/mol
Exact Mass395.21
IUPAC Name1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(-c2nccc3ccccc23)c2ccccc12
InChIInChI=1S/C26H26BNO2/c1-17-16-22(27-29-25(2,3)26(4,5)30-27)23(21-13-9-8-11-19(17)21)24-20-12-7-6-10-18(20)14-15-28-24/h6-16H,1-5H3
InChIKeyLMBLIYXJLAYMED-UHFFFAOYSA-N
XLogP5.66
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517
Naphtho[2,3-h]quinoline
CID 6774
Thebenidine
CID 9133
Naphtho(2,1-f)quinoline
CID 9173
1-(1-Naphthylmethyl)quinolinium chloride
CID 103359
3-(9-Phenanthryl)pyridine
CID 11687499
2-Azachrysene
CID 9172
4-Azachrysene
CID 9174
7,8-Benzlepidine
CID 97264
Benzo[g]isoquinoline
CID 601692

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline?
The IUPAC name of 1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline (CID 102495452) is 1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline.
What is the SMILES notation for 1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline?
The canonical SMILES for 1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline is Cc1cc(B2OC(C)(C)C(C)(C)O2)c(-c2nccc3ccccc23)c2ccccc12.
What is the InChIKey of 1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline?
The InChIKey is LMBLIYXJLAYMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BNO2/c1-17-16-22(27-29-25(2,3)26(4,5)30-27)23(21-13-9-8-11-19(17)21)24-20-12-7-6-10-18(20)14-15-28-24/h6-16H,1-5H3.
What are the key properties of 1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline?
1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline has a molecular weight of 395.31 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]isoquinoline is sourced from PubChem (CID 102495452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).