4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane

C27H27BO2 — CID 58836110

IUPAC4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
SMILESCc1ccc(-c2c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c3ccccc23)cc1
InChIInChI=1S/C27H27BO2/c1-18-14-16-19(17-15-18)24-20-10-6-8-12-22(20)25(23-13-9-7-11-21(23)24)28-29-26(2,3)27(4,5)30-28/h6-17H,1-5H3
InChIKeyWSPSUHRWXVXNHR-UHFFFAOYSA-N
MW394.32 g/mol
LogP6.27
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane (PubChem CID 58836110) has the molecular formula C27H27BO2 and a molecular weight of 394.32 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
PubChem CID58836110
Molecular FormulaC27H27BO2
Molecular Weight394.32 g/mol
Exact Mass394.21
IUPAC Name4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
SMILESCc1ccc(-c2c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c3ccccc23)cc1
InChIInChI=1S/C27H27BO2/c1-18-14-16-19(17-15-18)24-20-10-6-8-12-22(20)25(23-13-9-7-11-21(23)24)28-29-26(2,3)27(4,5)30-28/h6-17H,1-5H3
InChIKeyWSPSUHRWXVXNHR-UHFFFAOYSA-N
XLogP6.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile
CID 140824444
2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine
CID 140793140
4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 154726226
2-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-amine
CID 154712991
9,10-bis(4-methylphenyl)anthracene;methane
CID 162058146
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 142353452
4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane
CID 59523750
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
9-(4-methylphenyl)-10-(4-tritiophenyl)anthracene
CID 58151376
9-methyl-10-(4-methylphenyl)anthracene
CID 159479529
4,4,5,5-tetramethyl-2-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 123487780

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane (CID 58836110) is 4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane is Cc1ccc(-c2c3ccccc3c(B3OC(C)(C)C(C)(C)O3)c3ccccc23)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane?
The InChIKey is WSPSUHRWXVXNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BO2/c1-18-14-16-19(17-15-18)24-20-10-6-8-12-22(20)25(23-13-9-7-11-21(23)24)28-29-26(2,3)27(4,5)30-28/h6-17H,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane has a molecular weight of 394.32 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 58836110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).