10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine

C48H33BS — CID 153293373

IUPAC10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine
SMILESc1ccc(B2c3ccccc3Sc3cc(-c4cccc(-c5cccc(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c5)c4)ccc32)cc1
InChIInChI=1S/C48H33BS/c1-3-13-34(14-4-1)35-15-9-16-36(29-35)37-17-10-18-38(30-37)39-19-11-20-40(31-39)41-21-12-22-42(32-41)43-27-28-46-48(33-43)50-47-26-8-7-25-45(47)49(46)44-23-5-2-6-24-44/h1-33H
InChIKeyISPAUVQLSOZRFQ-UHFFFAOYSA-N
MW652.67 g/mol
LogP11.00
Rot. Bonds6

About 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine

10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine (PubChem CID 153293373) has the molecular formula C48H33BS and a molecular weight of 652.67 g/mol. Its IUPAC name is 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine.

Molecular Properties

Compound Name10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine
PubChem CID153293373
Molecular FormulaC48H33BS
Molecular Weight652.67 g/mol
Exact Mass652.24
IUPAC Name10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine
SMILESc1ccc(B2c3ccccc3Sc3cc(-c4cccc(-c5cccc(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c5)c4)ccc32)cc1
InChIInChI=1S/C48H33BS/c1-3-13-34(14-4-1)35-15-9-16-36(29-35)37-17-10-18-38(30-37)39-19-11-20-40(31-39)41-21-12-22-42(32-41)43-27-28-46-48(33-43)50-47-26-8-7-25-45(47)49(46)44-23-5-2-6-24-44/h1-33H
InChIKeyISPAUVQLSOZRFQ-UHFFFAOYSA-N
XLogP11.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine?
The IUPAC name of 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine (CID 153293373) is 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine.
What is the SMILES notation for 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine?
The canonical SMILES for 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine is c1ccc(B2c3ccccc3Sc3cc(-c4cccc(-c5cccc(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c5)c4)ccc32)cc1.
What is the InChIKey of 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine?
The InChIKey is ISPAUVQLSOZRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33BS/c1-3-13-34(14-4-1)35-15-9-16-36(29-35)37-17-10-18-38(30-37)39-19-11-20-40(31-39)41-21-12-22-42(32-41)43-27-28-46-48(33-43)50-47-26-8-7-25-45(47)49(46)44-23-5-2-6-24-44/h1-33H.
What are the key properties of 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine?
10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine has a molecular weight of 652.67 g/mol, XLogP of 11.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiaborinine is sourced from PubChem (CID 153293373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).