2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C27H27BO3S — CID 102400666

IUPAC2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1c2c(Sc3ccccc3)cccc2cc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C27H27BO3S/c1-26(2)27(3,4)31-28(30-26)21-15-9-11-18-17-19-12-10-16-22(24(19)25(29-5)23(18)21)32-20-13-7-6-8-14-20/h6-17H,1-5H3
InChIKeyVKHVYZZTVZCLFZ-UHFFFAOYSA-N
MW442.39 g/mol
LogP6.45
Rot. Bonds4

About 2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102400666) has the molecular formula C27H27BO3S and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102400666
Molecular FormulaC27H27BO3S
Molecular Weight442.39 g/mol
Exact Mass442.18
IUPAC Name2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1c2c(Sc3ccccc3)cccc2cc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C27H27BO3S/c1-26(2)27(3,4)31-28(30-26)21-15-9-11-18-17-19-12-10-16-22(24(19)25(29-5)23(18)21)32-20-13-7-6-8-14-20/h6-17H,1-5H3
InChIKeyVKHVYZZTVZCLFZ-UHFFFAOYSA-N
XLogP6.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 56.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102400666) is 2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1c2c(Sc3ccccc3)cccc2cc2cccc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of 2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VKHVYZZTVZCLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BO3S/c1-26(2)27(3,4)31-28(30-26)21-15-9-11-18-17-19-12-10-16-22(24(19)25(29-5)23(18)21)32-20-13-7-6-8-14-20/h6-17H,1-5H3.
What are the key properties of 2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 442.39 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methoxy-8-phenylsulfanylanthracen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102400666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).