7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine

C37H32BNO2S — CID 153348350

IUPAC7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine
SMILESCC1(C)OB(c2cccc(-c3cccc(-c4cccc(-c5cccc6c5C=Nc5ccccc5S6)c4)c3)c2)OC1(C)C
InChIInChI=1S/C37H32BNO2S/c1-36(2)37(3,4)41-38(40-36)30-16-9-14-28(23-30)26-12-7-11-25(21-26)27-13-8-15-29(22-27)31-17-10-20-34-32(31)24-39-33-18-5-6-19-35(33)42-34/h5-24H,1-4H3
InChIKeyULKYWYISFBWYAJ-UHFFFAOYSA-N
MW565.55 g/mol
LogP9.20
Rot. Bonds4

About 7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine

7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine (PubChem CID 153348350) has the molecular formula C37H32BNO2S and a molecular weight of 565.55 g/mol. Its IUPAC name is 7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine
PubChem CID153348350
Molecular FormulaC37H32BNO2S
Molecular Weight565.55 g/mol
Exact Mass565.22
IUPAC Name7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine
SMILESCC1(C)OB(c2cccc(-c3cccc(-c4cccc(-c5cccc6c5C=Nc5ccccc5S6)c4)c3)c2)OC1(C)C
InChIInChI=1S/C37H32BNO2S/c1-36(2)37(3,4)41-38(40-36)30-16-9-14-28(23-30)26-12-7-11-25(21-26)27-13-8-15-29(22-27)31-17-10-20-34-32(31)24-39-33-18-5-6-19-35(33)42-34/h5-24H,1-4H3
InChIKeyULKYWYISFBWYAJ-UHFFFAOYSA-N
XLogP9.20
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine
CID 151898357
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
4,4,5,5-tetramethyl-2-[3-(8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-1,3,2-dioxaborolane
CID 153344890
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 174246089
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
2-phenyl-4-(3-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140815451
2-[3-[3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 145436463
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 155691422
4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine
CID 164819294

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine?
The IUPAC name of 7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine (CID 153348350) is 7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine?
The canonical SMILES for 7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine is CC1(C)OB(c2cccc(-c3cccc(-c4cccc(-c5cccc6c5C=Nc5ccccc5S6)c4)c3)c2)OC1(C)C.
What is the InChIKey of 7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine?
The InChIKey is ULKYWYISFBWYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BNO2S/c1-36(2)37(3,4)41-38(40-36)30-16-9-14-28(23-30)26-12-7-11-25(21-26)27-13-8-15-29(22-27)31-17-10-20-34-32(31)24-39-33-18-5-6-19-35(33)42-34/h5-24H,1-4H3.
What are the key properties of 7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine?
7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine has a molecular weight of 565.55 g/mol, XLogP of 9.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 153348350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).