10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine

C30H28BNO2S — CID 149398395

IUPAC10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine
SMILESCC1(C)OB(c2cccc(-c3ccc4c(c3)Sc3ccccc3N4c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C30H28BNO2S/c1-29(2)30(3,4)34-31(33-29)23-12-10-11-21(19-23)22-17-18-26-28(20-22)35-27-16-9-8-15-25(27)32(26)24-13-6-5-7-14-24/h5-20H,1-4H3
InChIKeyYOWZRKIGMLNVJO-UHFFFAOYSA-N
MW477.44 g/mol
LogP7.59
Rot. Bonds3

About 10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine

10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine (PubChem CID 149398395) has the molecular formula C30H28BNO2S and a molecular weight of 477.44 g/mol. Its IUPAC name is 10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine.

Molecular Properties

Compound Name10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine
PubChem CID149398395
Molecular FormulaC30H28BNO2S
Molecular Weight477.44 g/mol
Exact Mass477.19
IUPAC Name10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine
SMILESCC1(C)OB(c2cccc(-c3ccc4c(c3)Sc3ccccc3N4c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C30H28BNO2S/c1-29(2)30(3,4)34-31(33-29)23-12-10-11-21(19-23)22-17-18-26-28(20-22)35-27-16-9-8-15-25(27)32(26)24-13-6-5-7-14-24/h5-20H,1-4H3
InChIKeyYOWZRKIGMLNVJO-UHFFFAOYSA-N
XLogP7.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine?
The IUPAC name of 10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine (CID 149398395) is 10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine.
What is the SMILES notation for 10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine?
The canonical SMILES for 10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine is CC1(C)OB(c2cccc(-c3ccc4c(c3)Sc3ccccc3N4c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine?
The InChIKey is YOWZRKIGMLNVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BNO2S/c1-29(2)30(3,4)34-31(33-29)23-12-10-11-21(19-23)22-17-18-26-28(20-22)35-27-16-9-8-15-25(27)32(26)24-13-6-5-7-14-24/h5-20H,1-4H3.
What are the key properties of 10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine?
10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine has a molecular weight of 477.44 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine is sourced from PubChem (CID 149398395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).