8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C28H28BNO2 — CID 171751678

IUPAC8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c3c(-c4ccccc4)cncc23)cc1
InChIInChI=1S/C28H28BNO2/c1-19-11-13-21(14-12-19)22-15-16-25(29-31-27(2,3)28(4,5)32-29)26-23(17-30-18-24(22)26)20-9-7-6-8-10-20/h6-18H,1-5H3
InChIKeyLGYSPKYWVJKVOK-UHFFFAOYSA-N
MW421.35 g/mol
LogP6.18
Rot. Bonds3

About 8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 171751678) has the molecular formula C28H28BNO2 and a molecular weight of 421.35 g/mol. Its IUPAC name is 8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID171751678
Molecular FormulaC28H28BNO2
Molecular Weight421.35 g/mol
Exact Mass421.22
IUPAC Name8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c3c(-c4ccccc4)cncc23)cc1
InChIInChI=1S/C28H28BNO2/c1-19-11-13-21(14-12-19)22-15-16-25(29-31-27(2,3)28(4,5)32-29)26-23(17-30-18-24(22)26)20-9-7-6-8-10-20/h6-18H,1-5H3
InChIKeyLGYSPKYWVJKVOK-UHFFFAOYSA-N
XLogP6.18
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 56.18
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

2-(4,6-diphenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156803724
1-(4-bromophenyl)-6-phenylpyrene;1,4-dibromobenzene;4,4,5,5-tetramethyl-2-(6-phenylpyren-1-yl)-1,3,2-dioxaborolane
CID 158526891
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
4,4,5,5-tetramethyl-2-[4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 122382855
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140957040
2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 142748669
4,4,5,5-tetramethyl-2-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane
CID 149018702
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 155906180
2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140829023
4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 154726226
9-[6-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-yl]carbazole
CID 156803722
4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]quinazoline
CID 148867825

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 171751678) is 8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is Cc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c3c(-c4ccccc4)cncc23)cc1.
What is the InChIKey of 8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is LGYSPKYWVJKVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BNO2/c1-19-11-13-21(14-12-19)22-15-16-25(29-31-27(2,3)28(4,5)32-29)26-23(17-30-18-24(22)26)20-9-7-6-8-10-20/h6-18H,1-5H3.
What are the key properties of 8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 421.35 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 171751678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).