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

C26H27Br2NOS — CID 101486992

IUPAC3,7-dibromo-10-(4-octoxyphenyl)phenothiazine
SMILESCCCCCCCCOc1ccc(N2c3ccc(Br)cc3Sc3cc(Br)ccc32)cc1
InChIInChI=1S/C26H27Br2NOS/c1-2-3-4-5-6-7-16-30-22-12-10-21(11-13-22)29-23-14-8-19(27)17-25(23)31-26-18-20(28)9-15-24(26)29/h8-15,17-18H,2-7,16H2,1H3
InChIKeyWEINPESUXIEAMJ-UHFFFAOYSA-N
MW561.38 g/mol
LogP9.89
Rot. Bonds9

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

3,7-dibromo-10-(4-octoxyphenyl)phenothiazine (PubChem CID 101486992) has the molecular formula C26H27Br2NOS and a molecular weight of 561.38 g/mol. Its IUPAC name is 3,7-dibromo-10-(4-octoxyphenyl)phenothiazine.

Molecular Properties

Compound Name3,7-dibromo-10-(4-octoxyphenyl)phenothiazine
PubChem CID101486992
Molecular FormulaC26H27Br2NOS
Molecular Weight561.38 g/mol
Exact Mass559.02
IUPAC Name3,7-dibromo-10-(4-octoxyphenyl)phenothiazine
SMILESCCCCCCCCOc1ccc(N2c3ccc(Br)cc3Sc3cc(Br)ccc32)cc1
InChIInChI=1S/C26H27Br2NOS/c1-2-3-4-5-6-7-16-30-22-12-10-21(11-13-22)29-23-14-8-19(27)17-25(23)31-26-18-20(28)9-15-24(26)29/h8-15,17-18H,2-7,16H2,1H3
InChIKeyWEINPESUXIEAMJ-UHFFFAOYSA-N
XLogP9.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.38
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-dibromo-10-(4-decoxyphenyl)phenothiazine
CID 57493421
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
2,5-bis(4-bromophenyl)-1-(4-hexoxyphenyl)pyrrole
CID 23497956
10-(4-octoxyphenyl)phenoxazine
CID 58274116
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-octoxyphenyl)phenothiazine?
The IUPAC name of 3,7-dibromo-10-(4-octoxyphenyl)phenothiazine (CID 101486992) is 3,7-dibromo-10-(4-octoxyphenyl)phenothiazine.
What is the SMILES notation for 3,7-dibromo-10-(4-octoxyphenyl)phenothiazine?
The canonical SMILES for 3,7-dibromo-10-(4-octoxyphenyl)phenothiazine is CCCCCCCCOc1ccc(N2c3ccc(Br)cc3Sc3cc(Br)ccc32)cc1.
What is the InChIKey of 3,7-dibromo-10-(4-octoxyphenyl)phenothiazine?
The InChIKey is WEINPESUXIEAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Br2NOS/c1-2-3-4-5-6-7-16-30-22-12-10-21(11-13-22)29-23-14-8-19(27)17-25(23)31-26-18-20(28)9-15-24(26)29/h8-15,17-18H,2-7,16H2,1H3.
What are the key properties of 3,7-dibromo-10-(4-octoxyphenyl)phenothiazine?
3,7-dibromo-10-(4-octoxyphenyl)phenothiazine has a molecular weight of 561.38 g/mol, XLogP of 9.89, 9 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-octoxyphenyl)phenothiazine is sourced from PubChem (CID 101486992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).