2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole

C31H27BN2O2S — CID 123954899

IUPAC2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc4ccccc4s3)cc2)OC1(C)C
InChIInChI=1S/C31H27BN2O2S/c1-30(2)31(3,4)36-32(35-30)21-15-18-27-24(19-21)23-9-5-7-11-26(23)34(27)22-16-13-20(14-17-22)29-33-25-10-6-8-12-28(25)37-29/h5-19H,1-4H3
InChIKeyLWDSZJGYFUFVDY-UHFFFAOYSA-N
MW502.45 g/mol
LogP7.36
Rot. Bonds3

About 2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole

2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole (PubChem CID 123954899) has the molecular formula C31H27BN2O2S and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole
PubChem CID123954899
Molecular FormulaC31H27BN2O2S
Molecular Weight502.45 g/mol
Exact Mass502.19
IUPAC Name2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc4ccccc4s3)cc2)OC1(C)C
InChIInChI=1S/C31H27BN2O2S/c1-30(2)31(3,4)36-32(35-30)21-15-18-27-24(19-21)23-9-5-7-11-26(23)34(27)22-16-13-20(14-17-22)29-33-25-10-6-8-12-28(25)37-29/h5-19H,1-4H3
InChIKeyLWDSZJGYFUFVDY-UHFFFAOYSA-N
XLogP7.36
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole (CID 123954899) is 2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole is CC1(C)OB(c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc4ccccc4s3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole?
The InChIKey is LWDSZJGYFUFVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BN2O2S/c1-30(2)31(3,4)36-32(35-30)21-15-18-27-24(19-21)23-9-5-7-11-26(23)34(27)22-16-13-20(14-17-22)29-33-25-10-6-8-12-28(25)37-29/h5-19H,1-4H3.
What are the key properties of 2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole?
2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole has a molecular weight of 502.45 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 123954899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).