2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one

C25H23BO3S — CID 144622595

IUPAC2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one
SMILESCC1(C)OB(c2ccc3sc4ccc(-c5ccccc5)cc4c(=O)c3c2)OC1(C)C
InChIInChI=1S/C25H23BO3S/c1-24(2)25(3,4)29-26(28-24)18-11-13-22-20(15-18)23(27)19-14-17(10-12-21(19)30-22)16-8-6-5-7-9-16/h5-15H,1-4H3
InChIKeyCUYAUSJUVBDVDH-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.38
Rot. Bonds2

About 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one

2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one (PubChem CID 144622595) has the molecular formula C25H23BO3S and a molecular weight of 414.34 g/mol. Its IUPAC name is 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one.

Molecular Properties

Compound Name2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one
PubChem CID144622595
Molecular FormulaC25H23BO3S
Molecular Weight414.34 g/mol
Exact Mass414.15
IUPAC Name2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one
SMILESCC1(C)OB(c2ccc3sc4ccc(-c5ccccc5)cc4c(=O)c3c2)OC1(C)C
InChIInChI=1S/C25H23BO3S/c1-24(2)25(3,4)29-26(28-24)18-11-13-22-20(15-18)23(27)19-14-17(10-12-21(19)30-22)16-8-6-5-7-9-16/h5-15H,1-4H3
InChIKeyCUYAUSJUVBDVDH-UHFFFAOYSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
CID 123879199
2,6-bis[4-(N-phenylanilino)phenyl]thioxanthen-9-one;2,6-dibromothioxanthen-9-one;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157209592
2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171449545
2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142567972
3-(8-bromodibenzothiophen-2-yl)-9-phenylcarbazole;9-phenyl-3-[8-[8-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole;9-phenyl-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]carbazole
CID 159896388
4,4,5,5-tetramethyl-2-[3-(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-17-yl)phenyl]-1,3,2-dioxaborolane
CID 140867086
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
2-bromo-7-phenylthioxanthen-9-one
CID 123137766
2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one
CID 176758625
2-dibenzothiophen-2-yl-10-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-acridine
CID 144592139
2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411458

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one?
The IUPAC name of 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one (CID 144622595) is 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one.
What is the SMILES notation for 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one?
The canonical SMILES for 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one is CC1(C)OB(c2ccc3sc4ccc(-c5ccccc5)cc4c(=O)c3c2)OC1(C)C.
What is the InChIKey of 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one?
The InChIKey is CUYAUSJUVBDVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BO3S/c1-24(2)25(3,4)29-26(28-24)18-11-13-22-20(15-18)23(27)19-14-17(10-12-21(19)30-22)16-8-6-5-7-9-16/h5-15H,1-4H3.
What are the key properties of 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one?
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one has a molecular weight of 414.34 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thioxanthen-9-one is sourced from PubChem (CID 144622595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).