3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine

C30H27F2NO2S — CID 166805685

IUPAC3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine
SMILESCCCCCCN1c2ccc(Oc3ccc(F)cc3)cc2Sc2cc(Oc3ccc(F)cc3)ccc21
InChIInChI=1S/C30H27F2NO2S/c1-2-3-4-5-18-33-27-16-14-25(34-23-10-6-21(31)7-11-23)19-29(27)36-30-20-26(15-17-28(30)33)35-24-12-8-22(32)9-13-24/h6-17,19-20H,2-5,18H2,1H3
InChIKeyIPJCZSKORYSHDF-UHFFFAOYSA-N
MW503.61 g/mol
LogP9.73
Rot. Bonds9

About 3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine

3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine (PubChem CID 166805685) has the molecular formula C30H27F2NO2S and a molecular weight of 503.61 g/mol. Its IUPAC name is 3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine.

Molecular Properties

Compound Name3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine
PubChem CID166805685
Molecular FormulaC30H27F2NO2S
Molecular Weight503.61 g/mol
Exact Mass503.17
IUPAC Name3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine
SMILESCCCCCCN1c2ccc(Oc3ccc(F)cc3)cc2Sc2cc(Oc3ccc(F)cc3)ccc21
InChIInChI=1S/C30H27F2NO2S/c1-2-3-4-5-18-33-27-16-14-25(34-23-10-6-21(31)7-11-23)19-29(27)36-30-20-26(15-17-28(30)33)35-24-12-8-22(32)9-13-24/h6-17,19-20H,2-5,18H2,1H3
InChIKeyIPJCZSKORYSHDF-UHFFFAOYSA-N
XLogP9.73
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-10-octadecylphenothiazine
CID 135023420
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
3-N,3-N,7-N,7-N-tetrakis[2,2-bis(4-methoxyphenyl)ethenyl]-10-pentylphenothiazine-3,7-diamine
CID 139339353
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
CID 132515128
3-bromo-10-butylphenothiazine
CID 118645925
5-fluoro-1-heptylindole-2,3-dione
CID 43129613
3,7-dimethoxy-10-[2-(2-methoxyethoxy)ethyl]phenothiazine
CID 134281928
10-butylphenothiazine;propane
CID 177020956
10-hexyl-3-[(2-methyl-1H-indol-3-yl)methyl]phenothiazine
CID 132580227
10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
CID 102337094

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine?
The IUPAC name of 3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine (CID 166805685) is 3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine.
What is the SMILES notation for 3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine?
The canonical SMILES for 3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine is CCCCCCN1c2ccc(Oc3ccc(F)cc3)cc2Sc2cc(Oc3ccc(F)cc3)ccc21.
What is the InChIKey of 3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine?
The InChIKey is IPJCZSKORYSHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2NO2S/c1-2-3-4-5-18-33-27-16-14-25(34-23-10-6-21(31)7-11-23)19-29(27)36-30-20-26(15-17-28(30)33)35-24-12-8-22(32)9-13-24/h6-17,19-20H,2-5,18H2,1H3.
What are the key properties of 3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine?
3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine has a molecular weight of 503.61 g/mol, XLogP of 9.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(4-fluorophenoxy)-10-hexylphenothiazine is sourced from PubChem (CID 166805685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).