4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane

C24H22BO2+ — CID 140705394

IUPAC4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
SMILES[CH2+]C1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C
InChIInChI=1S/C24H22BO2/c1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16/h5-15H,1H2,2-4H3/q+1
InChIKeyXHESIWJEZMPGJT-UHFFFAOYSA-N
MW353.25 g/mol
LogP5.26
Rot. Bonds1

About 4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane

4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane (PubChem CID 140705394) has the molecular formula C24H22BO2+ and a molecular weight of 353.25 g/mol. Its IUPAC name is 4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
PubChem CID140705394
Molecular FormulaC24H22BO2+
Molecular Weight353.25 g/mol
Exact Mass353.17
IUPAC Name4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
SMILES[CH2+]C1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C
InChIInChI=1S/C24H22BO2/c1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16/h5-15H,1H2,2-4H3/q+1
InChIKeyXHESIWJEZMPGJT-UHFFFAOYSA-N
XLogP5.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.25
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-b]pyrazine
CID 154011907
[10-phosphanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-9-yl]phosphane
CID 89344875
2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58501190
9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one
CID 140838592
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-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
CID 163974886
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
4,4,5,5-tetramethyl-2-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-1,3,2-dioxaborolane
CID 140850275
2,2,3,3-tetramethyl-1-triphenylen-2-ylborirane
CID 174103217
21-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90014799
4,4,5,5-tetramethyl-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl-1,3,2-dioxaborolane
CID 140873240

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane (CID 140705394) is 4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane is [CH2+]C1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?
The InChIKey is XHESIWJEZMPGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BO2/c1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16/h5-15H,1H2,2-4H3/q+1.
What are the key properties of 4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?
4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane has a molecular weight of 353.25 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 140705394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).