3,7-dibromo-10-(2-ethylhexyl)phenothiazine

C20H23Br2NS — CID 71356385

IUPAC3,7-dibromo-10-(2-ethylhexyl)phenothiazine
SMILESCCCCC(CC)CN1c2ccc(Br)cc2Sc2cc(Br)ccc21
InChIInChI=1S/C20H23Br2NS/c1-3-5-6-14(4-2)13-23-17-9-7-15(21)11-19(17)24-20-12-16(22)8-10-18(20)23/h7-12,14H,3-6,13H2,1-2H3
InChIKeyBKMNQLRBGNJKPI-UHFFFAOYSA-N
MW469.29 g/mol
LogP8.03
Rot. Bonds6

About 3,7-dibromo-10-(2-ethylhexyl)phenothiazine

3,7-dibromo-10-(2-ethylhexyl)phenothiazine (PubChem CID 71356385) has the molecular formula C20H23Br2NS and a molecular weight of 469.29 g/mol. Its IUPAC name is 3,7-dibromo-10-(2-ethylhexyl)phenothiazine.

Molecular Properties

Compound Name3,7-dibromo-10-(2-ethylhexyl)phenothiazine
PubChem CID71356385
Molecular FormulaC20H23Br2NS
Molecular Weight469.29 g/mol
Exact Mass466.99
IUPAC Name3,7-dibromo-10-(2-ethylhexyl)phenothiazine
SMILESCCCCC(CC)CN1c2ccc(Br)cc2Sc2cc(Br)ccc21
InChIInChI=1S/C20H23Br2NS/c1-3-5-6-14(4-2)13-23-17-9-7-15(21)11-19(17)24-20-12-16(22)8-10-18(20)23/h7-12,14H,3-6,13H2,1-2H3
InChIKeyBKMNQLRBGNJKPI-UHFFFAOYSA-N
XLogP8.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.29
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-10-butylphenothiazine
CID 118645925
10-(2-ethylhexyl)-3-[3-[9-[10-(2-ethylhexyl)phenothiazin-3-yl]carbazol-3-yl]carbazol-9-yl]phenothiazine
CID 102406623
5-[10-(2-ethylhexyl)-7-(5-formyl-4-hexylthiophen-2-yl)phenothiazin-3-yl]-3-hexylthiophene-2-carbaldehyde
CID 139262742
1-(3-bromophenothiazin-10-yl)-N-ethyl-N-methylpentan-3-amine
CID 70899587
3,7-dibromo-10-(4-octoxyphenyl)phenothiazine
CID 101486992
3,7-dibromo-10-(4-decoxyphenyl)phenothiazine
CID 57493421
6,13-bis(2-ethylhexyl)-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 16717830
4-bromo-2-chloro-N-(2-ethylhexyl)aniline
CID 63489227
5-bromo-2-(2-chloroethyl)-1-(2-ethylhexyl)benzimidazole
CID 107817166
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
4-bromo-2-(2-ethylhexylsulfinyl)aniline
CID 81207399
2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 70653710

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-10-(2-ethylhexyl)phenothiazine?
The IUPAC name of 3,7-dibromo-10-(2-ethylhexyl)phenothiazine (CID 71356385) is 3,7-dibromo-10-(2-ethylhexyl)phenothiazine.
What is the SMILES notation for 3,7-dibromo-10-(2-ethylhexyl)phenothiazine?
The canonical SMILES for 3,7-dibromo-10-(2-ethylhexyl)phenothiazine is CCCCC(CC)CN1c2ccc(Br)cc2Sc2cc(Br)ccc21.
What is the InChIKey of 3,7-dibromo-10-(2-ethylhexyl)phenothiazine?
The InChIKey is BKMNQLRBGNJKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br2NS/c1-3-5-6-14(4-2)13-23-17-9-7-15(21)11-19(17)24-20-12-16(22)8-10-18(20)23/h7-12,14H,3-6,13H2,1-2H3.
What are the key properties of 3,7-dibromo-10-(2-ethylhexyl)phenothiazine?
3,7-dibromo-10-(2-ethylhexyl)phenothiazine has a molecular weight of 469.29 g/mol, XLogP of 8.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-10-(2-ethylhexyl)phenothiazine is sourced from PubChem (CID 71356385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).