3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine

C32H21BrS — CID 139535339

IUPAC3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine
SMILESBrc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C=Cc4ccccc4S5)cc3)cc2)cc1
InChIInChI=1S/C32H21BrS/c33-30-18-15-25(16-19-30)24-7-5-22(6-8-24)23-9-11-26(12-10-23)28-17-20-32-29(21-28)14-13-27-3-1-2-4-31(27)34-32/h1-21H
InChIKeyWHBFVEBAPSAVGL-UHFFFAOYSA-N
MW517.49 g/mol
LogP10.09
Rot. Bonds3

About 3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine

3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine (PubChem CID 139535339) has the molecular formula C32H21BrS and a molecular weight of 517.49 g/mol. Its IUPAC name is 3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine.

Molecular Properties

Compound Name3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine
PubChem CID139535339
Molecular FormulaC32H21BrS
Molecular Weight517.49 g/mol
Exact Mass516.05
IUPAC Name3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine
SMILESBrc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C=Cc4ccccc4S5)cc3)cc2)cc1
InChIInChI=1S/C32H21BrS/c33-30-18-15-25(16-19-30)24-7-5-22(6-8-24)23-9-11-26(12-10-23)28-17-20-32-29(21-28)14-13-27-3-1-2-4-31(27)34-32/h1-21H
InChIKeyWHBFVEBAPSAVGL-UHFFFAOYSA-N
XLogP10.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzo[b][1]benzothiepin-3-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 148524334
2-[4-[4-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]-3-phenylquinoxaline
CID 153348354
benzo[b][1]benzothiepine-3-sulfonic acid
CID 87846057
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
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
4-[3-(3-methylphenyl)phenyl]benzo[b][1]benzothiepine
CID 146914964
7-[3-[3-(4-bromophenyl)phenyl]phenyl]benzo[b][1,4]benzothiazepine
CID 151898357
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951
3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine
CID 58871953
N-[1-[3-[3-(4-benzo[b][1]benzothiepin-3-ylphenyl)phenyl]phenyl]ethyl]-N-cyclohexa-1,5-dien-1-yl-2-methylcyclohexa-1,5-dien-1-amine
CID 139554995

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine?
The IUPAC name of 3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine (CID 139535339) is 3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine.
What is the SMILES notation for 3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine?
The canonical SMILES for 3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine is Brc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)C=Cc4ccccc4S5)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine?
The InChIKey is WHBFVEBAPSAVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BrS/c33-30-18-15-25(16-19-30)24-7-5-22(6-8-24)23-9-11-26(12-10-23)28-17-20-32-29(21-28)14-13-27-3-1-2-4-31(27)34-32/h1-21H.
What are the key properties of 3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine?
3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine has a molecular weight of 517.49 g/mol, XLogP of 10.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-bromophenyl)phenyl]phenyl]benzo[b][1]benzothiepine is sourced from PubChem (CID 139535339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).