7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine

C31H20BrNS — CID 151898357

IUPAC7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine
SMILESBrc1ccc(-c2cccc(-c3cccc(-c4cccc5c4C=Nc4ccccc4S5)c3)c2)cc1
InChIInChI=1S/C31H20BrNS/c32-26-16-14-21(15-17-26)22-6-3-7-23(18-22)24-8-4-9-25(19-24)27-10-5-13-30-28(27)20-33-29-11-1-2-12-31(29)34-30/h1-20H
InChIKeySSFOXGGYXYZDRC-UHFFFAOYSA-N
MW518.48 g/mol
LogP9.67
Rot. Bonds3

About 7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine

7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine (PubChem CID 151898357) has the molecular formula C31H20BrNS and a molecular weight of 518.48 g/mol. Its IUPAC name is 7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine
PubChem CID151898357
Molecular FormulaC31H20BrNS
Molecular Weight518.48 g/mol
Exact Mass517.05
IUPAC Name7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine
SMILESBrc1ccc(-c2cccc(-c3cccc(-c4cccc5c4C=Nc4ccccc4S5)c3)c2)cc1
InChIInChI=1S/C31H20BrNS/c32-26-16-14-21(15-17-26)22-6-3-7-23(18-22)24-8-4-9-25(19-24)27-10-5-13-30-28(27)20-33-29-11-1-2-12-31(29)34-30/h1-20H
InChIKeySSFOXGGYXYZDRC-UHFFFAOYSA-N
XLogP9.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine
CID 150190693
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
4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine
CID 146914964
3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine
CID 139535339
1-(4-bromophenyl)-3-[4-[4-[3-(4-bromophenyl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-5-(4-phenylphenyl)benzene
CID 102428633
5,24-diphenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaene
CID 118860906
3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine
CID 58871953
4'-[3-(4-bromophenyl)phenyl]-9,9'-spirobi[fluorene]
CID 165158281
3-bromo-6-chlorobenzo[b][1,4]benzothiazepine
CID 58872033
3-[3-(4-bromophenyl)phenyl]-9,10-dihydrophenanthrene
CID 144639990
tricyclo[6.6.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene
CID 101119071
3-[3-(4-bromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621656

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine?
The IUPAC name of 7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine (CID 151898357) is 7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine?
The canonical SMILES for 7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine is Brc1ccc(-c2cccc(-c3cccc(-c4cccc5c4C=Nc4ccccc4S5)c3)c2)cc1.
What is the InChIKey of 7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine?
The InChIKey is SSFOXGGYXYZDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrNS/c32-26-16-14-21(15-17-26)22-6-3-7-23(18-22)24-8-4-9-25(19-24)27-10-5-13-30-28(27)20-33-29-11-1-2-12-31(29)34-30/h1-20H.
What are the key properties of 7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine?
7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine has a molecular weight of 518.48 g/mol, XLogP of 9.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 151898357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).