3,7-dibromo-10-(4-decoxyphenyl)phenothiazine

C28H31Br2NOS — CID 57493421

IUPAC3,7-dibromo-10-(4-decoxyphenyl)phenothiazine
SMILESCCCCCCCCCCOc1ccc(N2c3ccc(Br)cc3Sc3cc(Br)ccc32)cc1
InChIInChI=1S/C28H31Br2NOS/c1-2-3-4-5-6-7-8-9-18-32-24-14-12-23(13-15-24)31-25-16-10-21(29)19-27(25)33-28-20-22(30)11-17-26(28)31/h10-17,19-20H,2-9,18H2,1H3
InChIKeyZYXWTHPADWZLIN-UHFFFAOYSA-N
MW589.44 g/mol
LogP10.67
Rot. Bonds11

About 3,7-dibromo-10-(4-decoxyphenyl)phenothiazine

3,7-dibromo-10-(4-decoxyphenyl)phenothiazine (PubChem CID 57493421) has the molecular formula C28H31Br2NOS and a molecular weight of 589.44 g/mol. Its IUPAC name is 3,7-dibromo-10-(4-decoxyphenyl)phenothiazine.

Molecular Properties

Compound Name3,7-dibromo-10-(4-decoxyphenyl)phenothiazine
PubChem CID57493421
Molecular FormulaC28H31Br2NOS
Molecular Weight589.44 g/mol
Exact Mass587.05
IUPAC Name3,7-dibromo-10-(4-decoxyphenyl)phenothiazine
SMILESCCCCCCCCCCOc1ccc(N2c3ccc(Br)cc3Sc3cc(Br)ccc32)cc1
InChIInChI=1S/C28H31Br2NOS/c1-2-3-4-5-6-7-8-9-18-32-24-14-12-23(13-15-24)31-25-16-10-21(29)19-27(25)33-28-20-22(30)11-17-26(28)31/h10-17,19-20H,2-9,18H2,1H3
InChIKeyZYXWTHPADWZLIN-UHFFFAOYSA-N
XLogP10.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.44
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,7-dibromo-10-(4-decoxyphenyl)phenothiazine 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

3,7-dibromo-10-(4-octoxyphenyl)phenothiazine
CID 101486992
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 122221662
10-(4-octoxyphenyl)phenoxazine
CID 58274116
2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole
CID 23497956
1,4-dipentoxybenzene
CID 18314717
1-[2,4-bis(4-bromophenyl)-3-(4-tetradecoxyphenyl)cyclobutyl]-4-tetradecoxybenzene
CID 100947550
6,13-bis(4-octoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 122373774
4,5,6,7-tetrabromo-2-(4-octoxyphenyl)-3-sulfanylideneisoindol-1-one
CID 88891378
2-(4-hexoxyphenyl)-5-[2-(4-hexoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 102095160
2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 101452909

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-10-(4-decoxyphenyl)phenothiazine?
The IUPAC name of 3,7-dibromo-10-(4-decoxyphenyl)phenothiazine (CID 57493421) is 3,7-dibromo-10-(4-decoxyphenyl)phenothiazine.
What is the SMILES notation for 3,7-dibromo-10-(4-decoxyphenyl)phenothiazine?
The canonical SMILES for 3,7-dibromo-10-(4-decoxyphenyl)phenothiazine is CCCCCCCCCCOc1ccc(N2c3ccc(Br)cc3Sc3cc(Br)ccc32)cc1.
What is the InChIKey of 3,7-dibromo-10-(4-decoxyphenyl)phenothiazine?
The InChIKey is ZYXWTHPADWZLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Br2NOS/c1-2-3-4-5-6-7-8-9-18-32-24-14-12-23(13-15-24)31-25-16-10-21(29)19-27(25)33-28-20-22(30)11-17-26(28)31/h10-17,19-20H,2-9,18H2,1H3.
What are the key properties of 3,7-dibromo-10-(4-decoxyphenyl)phenothiazine?
3,7-dibromo-10-(4-decoxyphenyl)phenothiazine has a molecular weight of 589.44 g/mol, XLogP of 10.67, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-10-(4-decoxyphenyl)phenothiazine is sourced from PubChem (CID 57493421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).