9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole

C28H17BrS — CID 118616526

IUPAC9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole
SMILESBrc1ccc(-c2cccc(-c3ccc4c(c3)sc3ccc5ccccc5c34)c2)cc1
InChIInChI=1S/C28H17BrS/c29-23-12-8-18(9-13-23)20-5-3-6-21(16-20)22-10-14-25-27(17-22)30-26-15-11-19-4-1-2-7-24(19)28(25)26/h1-17H
InChIKeyFJKFJTCEWCEDKI-UHFFFAOYSA-N
MW465.42 g/mol
LogP9.30
Rot. Bonds2

About 9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole

9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole (PubChem CID 118616526) has the molecular formula C28H17BrS and a molecular weight of 465.42 g/mol. Its IUPAC name is 9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole
PubChem CID118616526
Molecular FormulaC28H17BrS
Molecular Weight465.42 g/mol
Exact Mass464.02
IUPAC Name9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole
SMILESBrc1ccc(-c2cccc(-c3ccc4c(c3)sc3ccc5ccccc5c34)c2)cc1
InChIInChI=1S/C28H17BrS/c29-23-12-8-18(9-13-23)20-5-3-6-21(16-20)22-10-14-25-27(17-22)30-26-15-11-19-4-1-2-7-24(19)28(25)26/h1-17H
InChIKeyFJKFJTCEWCEDKI-UHFFFAOYSA-N
XLogP9.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-pyren-2-ylnaphtho[2,1-b][1]benzothiole
CID 139341390
N-[4-(3-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-9-amine
CID 118616822
10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 155401269
6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190927
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-1,3,5-triazine
CID 166042775
19-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
CID 130190851
N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170038826
1-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-9H-carbazole
CID 142570567
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
10-(4-bromophenyl)naphtho[2,1-b][1]benzothiole;N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-4-phenylaniline;4-phenylaniline
CID 157289320
6-[4-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190832
2,4-diphenyl-6-[3-phenyl-5-(9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-6-yl)phenyl]pyrimidine
CID 171584499

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole?
The IUPAC name of 9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole (CID 118616526) is 9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole is Brc1ccc(-c2cccc(-c3ccc4c(c3)sc3ccc5ccccc5c34)c2)cc1.
What is the InChIKey of 9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole?
The InChIKey is FJKFJTCEWCEDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrS/c29-23-12-8-18(9-13-23)20-5-3-6-21(16-20)22-10-14-25-27(17-22)30-26-15-11-19-4-1-2-7-24(19)28(25)26/h1-17H.
What are the key properties of 9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole?
9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole has a molecular weight of 465.42 g/mol, XLogP of 9.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-bromophenyl)phenyl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 118616526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).