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

C32H29BO2 — CID 154726226

IUPAC4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc23)OC1(C)C
InChIInChI=1S/C32H29BO2/c1-31(2)32(3,4)35-33(34-31)30-27-20-12-10-18-25(27)29(26-19-11-13-21-28(26)30)24-17-9-8-16-23(24)22-14-6-5-7-15-22/h5-21H,1-4H3
InChIKeyGWUWBTXJLPINIT-UHFFFAOYSA-N
MW456.39 g/mol
LogP7.63
Rot. Bonds3

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

4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane (PubChem CID 154726226) has the molecular formula C32H29BO2 and a molecular weight of 456.39 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
PubChem CID154726226
Molecular FormulaC32H29BO2
Molecular Weight456.39 g/mol
Exact Mass456.23
IUPAC Name4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc23)OC1(C)C
InChIInChI=1S/C32H29BO2/c1-31(2)32(3,4)35-33(34-31)30-27-20-12-10-18-25(27)29(26-19-11-13-21-28(26)30)24-17-9-8-16-23(24)22-14-6-5-7-15-22/h5-21H,1-4H3
InChIKeyGWUWBTXJLPINIT-UHFFFAOYSA-N
XLogP7.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 57.63
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

4,4,5,5-tetramethyl-2-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 58836110
(10-naphthalen-1-ylanthracen-9-yl)boronic acid;4,4,5,5-tetramethyl-2-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 158492046
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-[12-phenyl-7-(2-phenylphenyl)benzo[k]fluoranthen-4-yl]-1,3,2-dioxaborolane
CID 149018702
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
9-(2-phenylphenyl)-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene
CID 21043381
4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane
CID 174362986
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
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile
CID 140824444
9,10-bis[2-(4-phenylphenyl)phenyl]anthracene
CID 59090311
4,4,5,5-tetramethyl-2-[5-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,3,2-dioxaborolane
CID 59523750

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane (CID 154726226) is 4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane?
The InChIKey is GWUWBTXJLPINIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BO2/c1-31(2)32(3,4)35-33(34-31)30-27-20-12-10-18-25(27)29(26-19-11-13-21-28(26)30)24-17-9-8-16-23(24)22-14-6-5-7-15-22/h5-21H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane has a molecular weight of 456.39 g/mol, XLogP of 7.63, 3 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-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 154726226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).