3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine

C30H25N5O8S — CID 11621434

IUPAC3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine
SMILESCCCCCCN1c2ccc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Sc2cc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc21
InChIInChI=1S/C30H25N5O8S/c1-2-3-4-5-14-31-25-12-6-19(23-10-8-21(32(36)37)17-27(23)34(40)41)15-29(25)44-30-16-20(7-13-26(30)31)24-11-9-22(33(38)39)18-28(24)35(42)43/h6-13,15-18H,2-5,14H2,1H3
InChIKeyXPRIVFNLEGOZFX-UHFFFAOYSA-N
MW615.62 g/mol
LogP8.84
Rot. Bonds11

About 3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine

3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine (PubChem CID 11621434) has the molecular formula C30H25N5O8S and a molecular weight of 615.62 g/mol. Its IUPAC name is 3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine.

Molecular Properties

Compound Name3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine
PubChem CID11621434
Molecular FormulaC30H25N5O8S
Molecular Weight615.62 g/mol
Exact Mass615.14
IUPAC Name3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine
SMILESCCCCCCN1c2ccc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Sc2cc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc21
InChIInChI=1S/C30H25N5O8S/c1-2-3-4-5-14-31-25-12-6-19(23-10-8-21(32(36)37)17-27(23)34(40)41)15-29(25)44-30-16-20(7-13-26(30)31)24-11-9-22(33(38)39)18-28(24)35(42)43/h6-13,15-18H,2-5,14H2,1H3
InChIKeyXPRIVFNLEGOZFX-UHFFFAOYSA-N
XLogP8.84
TPSA175.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.62
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
3,7-dimethyl-10-octadecylphenothiazine
CID 135023420
10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde
CID 132511357
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
CID 132515128
4-chloro-2-nitro-1-(4-octylphenyl)benzene
CID 54766745
2-[3-[7-nitro-2-(trifluoromethyl)phenothiazin-10-yl]propyl]isoindole-1,3-dione
CID 90226786
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
1-hexyl-2-methyl-3-nitropyrrole
CID 15270101
10-hexadecylphenothiazine-3-carboxamide
CID 102483865

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine?
The IUPAC name of 3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine (CID 11621434) is 3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine.
What is the SMILES notation for 3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine?
The canonical SMILES for 3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine is CCCCCCN1c2ccc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2Sc2cc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc21.
What is the InChIKey of 3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine?
The InChIKey is XPRIVFNLEGOZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O8S/c1-2-3-4-5-14-31-25-12-6-19(23-10-8-21(32(36)37)17-27(23)34(40)41)15-29(25)44-30-16-20(7-13-26(30)31)24-11-9-22(33(38)39)18-28(24)35(42)43/h6-13,15-18H,2-5,14H2,1H3.
What are the key properties of 3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine?
3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine has a molecular weight of 615.62 g/mol, XLogP of 8.84, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine is sourced from PubChem (CID 11621434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).