9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine

C27H30BNO2 — CID 71007069

IUPAC9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C27H30BNO2/c1-25(2)21-14-10-11-15-23(21)29(20-12-8-7-9-13-20)24-17-16-19(18-22(24)25)28-30-26(3,4)27(5,6)31-28/h7-18H,1-6H3
InChIKeyLOWOTKYHBZGQPR-UHFFFAOYSA-N
MW411.35 g/mol
LogP6.09
Rot. Bonds2

About 9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine

9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine (PubChem CID 71007069) has the molecular formula C27H30BNO2 and a molecular weight of 411.35 g/mol. Its IUPAC name is 9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine.

Molecular Properties

Compound Name9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
PubChem CID71007069
Molecular FormulaC27H30BNO2
Molecular Weight411.35 g/mol
Exact Mass411.24
IUPAC Name9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C27H30BNO2/c1-25(2)21-14-10-11-15-23(21)29(20-12-8-7-9-13-20)24-17-16-19(18-22(24)25)28-30-26(3,4)27(5,6)31-28/h7-18H,1-6H3
InChIKeyLOWOTKYHBZGQPR-UHFFFAOYSA-N
XLogP6.09
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.35
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine?
The IUPAC name of 9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine (CID 71007069) is 9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine.
What is the SMILES notation for 9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine?
The canonical SMILES for 9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine is CC1(C)c2ccccc2N(c2ccccc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine?
The InChIKey is LOWOTKYHBZGQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BNO2/c1-25(2)21-14-10-11-15-23(21)29(20-12-8-7-9-13-20)24-17-16-19(18-22(24)25)28-30-26(3,4)27(5,6)31-28/h7-18H,1-6H3.
What are the key properties of 9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine?
9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine has a molecular weight of 411.35 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-10-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acridine is sourced from PubChem (CID 71007069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).