2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C32H40B2O4 — CID 164738613

IUPAC2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)cc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C32H40B2O4/c1-21-19-28(24-13-17-26(18-14-24)34-37-31(7,8)32(9,10)38-34)22(2)20-27(21)23-11-15-25(16-12-23)33-35-29(3,4)30(5,6)36-33/h11-20H,1-10H3
InChIKeyPKKHSGUXQOAXPB-UHFFFAOYSA-N
MW510.29 g/mol
LogP6.24
Rot. Bonds4

About 2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164738613) has the molecular formula C32H40B2O4 and a molecular weight of 510.29 g/mol. Its IUPAC name is 2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164738613
Molecular FormulaC32H40B2O4
Molecular Weight510.29 g/mol
Exact Mass510.31
IUPAC Name2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)cc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C32H40B2O4/c1-21-19-28(24-13-17-26(18-14-24)34-37-31(7,8)32(9,10)38-34)22(2)20-27(21)23-11-15-25(16-12-23)33-35-29(3,4)30(5,6)36-33/h11-20H,1-10H3
InChIKeyPKKHSGUXQOAXPB-UHFFFAOYSA-N
XLogP6.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.29
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 157477804
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544
2-[4-(2-chlorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129322892
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 140838998
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
2-(4-anthracen-1-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175317560
2-[4-fluoro-3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555851
3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 131375541
2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157097567
4,4,5,5-tetramethyl-2-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90065843

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164738613) is 2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)cc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PKKHSGUXQOAXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40B2O4/c1-21-19-28(24-13-17-26(18-14-24)34-37-31(7,8)32(9,10)38-34)22(2)20-27(21)23-11-15-25(16-12-23)33-35-29(3,4)30(5,6)36-33/h11-20H,1-10H3.
What are the key properties of 2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 510.29 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164738613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).