3,7-bis(4-nitrophenyl)-10H-phenothiazine

C24H15N3O4S — CID 122381288

IUPAC3,7-bis(4-nitrophenyl)-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc([N+](=O)[O-])cc4)ccc2N3)cc1
InChIInChI=1S/C24H15N3O4S/c28-26(29)19-7-1-15(2-8-19)17-5-11-21-23(13-17)32-24-14-18(6-12-22(24)25-21)16-3-9-20(10-4-16)27(30)31/h1-14,25H
InChIKeyQIURHUJVALKNEP-UHFFFAOYSA-N
MW441.47 g/mol
LogP7.05
Rot. Bonds4

About 3,7-bis(4-nitrophenyl)-10H-phenothiazine

3,7-bis(4-nitrophenyl)-10H-phenothiazine (PubChem CID 122381288) has the molecular formula C24H15N3O4S and a molecular weight of 441.47 g/mol. Its IUPAC name is 3,7-bis(4-nitrophenyl)-10H-phenothiazine.

Molecular Properties

Compound Name3,7-bis(4-nitrophenyl)-10H-phenothiazine
PubChem CID122381288
Molecular FormulaC24H15N3O4S
Molecular Weight441.47 g/mol
Exact Mass441.08
IUPAC Name3,7-bis(4-nitrophenyl)-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc([N+](=O)[O-])cc4)ccc2N3)cc1
InChIInChI=1S/C24H15N3O4S/c28-26(29)19-7-1-15(2-8-19)17-5-11-21-23(13-17)32-24-14-18(6-12-22(24)25-21)16-3-9-20(10-4-16)27(30)31/h1-14,25H
InChIKeyQIURHUJVALKNEP-UHFFFAOYSA-N
XLogP7.05
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine
CID 166524002
1,2-bis(4-nitrophenyl)-10H-phenothiazine-3,7-dicarboxamide
CID 175945051
3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine
CID 158257225
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
2-chloro-4-(4-nitrophenyl)-1H-pyrrole
CID 143271381
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
1-(4-nitrophenyl)-4-[1,2,2-tris[4-(4-nitrophenyl)phenyl]ethyl]benzene
CID 164575801
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
3-nitro-10H-phenothiazine-1-carbonitrile
CID 95564360
2-methyl-4-(4-nitrophenyl)thiophene
CID 86273277
4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole
CID 177445704
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(4-nitrophenyl)-10H-phenothiazine?
The IUPAC name of 3,7-bis(4-nitrophenyl)-10H-phenothiazine (CID 122381288) is 3,7-bis(4-nitrophenyl)-10H-phenothiazine.
What is the SMILES notation for 3,7-bis(4-nitrophenyl)-10H-phenothiazine?
The canonical SMILES for 3,7-bis(4-nitrophenyl)-10H-phenothiazine is O=[N+]([O-])c1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc([N+](=O)[O-])cc4)ccc2N3)cc1.
What is the InChIKey of 3,7-bis(4-nitrophenyl)-10H-phenothiazine?
The InChIKey is QIURHUJVALKNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O4S/c28-26(29)19-7-1-15(2-8-19)17-5-11-21-23(13-17)32-24-14-18(6-12-22(24)25-21)16-3-9-20(10-4-16)27(30)31/h1-14,25H.
What are the key properties of 3,7-bis(4-nitrophenyl)-10H-phenothiazine?
3,7-bis(4-nitrophenyl)-10H-phenothiazine has a molecular weight of 441.47 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(4-nitrophenyl)-10H-phenothiazine is sourced from PubChem (CID 122381288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).