4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline

C26H28BNO2 — CID 140826793

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline
SMILESCC1(C)OB(c2cnc(-c3ccc4c(c3)C3CCC4C3)c3ccccc23)OC1(C)C
InChIInChI=1S/C26H28BNO2/c1-25(2)26(3,4)30-27(29-25)23-15-28-24(21-8-6-5-7-20(21)23)18-11-12-19-16-9-10-17(13-16)22(19)14-18/h5-8,11-12,14-17H,9-10,13H2,1-4H3
InChIKeyABHOHRJCJDRAFN-UHFFFAOYSA-N
MW397.33 g/mol
LogP5.57
Rot. Bonds2

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline (PubChem CID 140826793) has the molecular formula C26H28BNO2 and a molecular weight of 397.33 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline
PubChem CID140826793
Molecular FormulaC26H28BNO2
Molecular Weight397.33 g/mol
Exact Mass397.22
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline
SMILESCC1(C)OB(c2cnc(-c3ccc4c(c3)C3CCC4C3)c3ccccc23)OC1(C)C
InChIInChI=1S/C26H28BNO2/c1-25(2)26(3,4)30-27(29-25)23-15-28-24(21-8-6-5-7-20(21)23)18-11-12-19-16-9-10-17(13-16)22(19)14-18/h5-8,11-12,14-17H,9-10,13H2,1-4H3
InChIKeyABHOHRJCJDRAFN-UHFFFAOYSA-N
XLogP5.57
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.33
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline with MolForge

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Related Compounds

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine
CID 140838775
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
1-[9-(3-hexyl-5-methylphenyl)-9-methylfluoren-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 145332549
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]pyridine
CID 140786202
2-(4-cyclopropyl-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66521522
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
2-cyclopropyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 176676479
8-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 145073873
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]isoquinoline
CID 58322582
2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168802712
2-[4-cyclopropyl-3-(oxolan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645354
4,4,5,5-tetramethyl-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane
CID 90385541

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline (CID 140826793) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline is CC1(C)OB(c2cnc(-c3ccc4c(c3)C3CCC4C3)c3ccccc23)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline?
The InChIKey is ABHOHRJCJDRAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BNO2/c1-25(2)26(3,4)30-27(29-25)23-15-28-24(21-8-6-5-7-20(21)23)18-11-12-19-16-9-10-17(13-16)22(19)14-18/h5-8,11-12,14-17H,9-10,13H2,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline has a molecular weight of 397.33 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)isoquinoline is sourced from PubChem (CID 140826793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).