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

C24H15N3O4S3 — CID 166524002

IUPAC3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc(Sc2ccc3c(c2)Sc2cc(Sc4ccc([N+](=O)[O-])cc4)ccc2N3)cc1
InChIInChI=1S/C24H15N3O4S3/c28-26(29)15-1-5-17(6-2-15)32-19-9-11-21-23(13-19)34-24-14-20(10-12-22(24)25-21)33-18-7-3-16(4-8-18)27(30)31/h1-14,25H
InChIKeyAMQVUDAXBVZLPY-UHFFFAOYSA-N
MW505.60 g/mol
LogP8.01
Rot. Bonds6

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

3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine (PubChem CID 166524002) has the molecular formula C24H15N3O4S3 and a molecular weight of 505.60 g/mol. Its IUPAC name is 3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine.

Molecular Properties

Compound Name3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine
PubChem CID166524002
Molecular FormulaC24H15N3O4S3
Molecular Weight505.60 g/mol
Exact Mass505.02
IUPAC Name3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc(Sc2ccc3c(c2)Sc2cc(Sc4ccc([N+](=O)[O-])cc4)ccc2N3)cc1
InChIInChI=1S/C24H15N3O4S3/c28-26(29)15-1-5-17(6-2-15)32-19-9-11-21-23(13-19)34-24-14-20(10-12-22(24)25-21)33-18-7-3-16(4-8-18)27(30)31/h1-14,25H
InChIKeyAMQVUDAXBVZLPY-UHFFFAOYSA-N
XLogP8.01
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-10H-phenothiazine
CID 122381288
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495
2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 5161150
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
CID 4829641
2,6-dibromo-4-(4-nitrophenyl)sulfanylpyridine
CID 10883644
3-[(E)-3-(125I)iodoprop-2-enoxy]-7-nitro-10H-phenothiazine
CID 158257225

Frequently Asked Questions

What is the IUPAC name of 3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine?
The IUPAC name of 3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine (CID 166524002) is 3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine.
What is the SMILES notation for 3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine?
The canonical SMILES for 3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine is O=[N+]([O-])c1ccc(Sc2ccc3c(c2)Sc2cc(Sc4ccc([N+](=O)[O-])cc4)ccc2N3)cc1.
What is the InChIKey of 3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine?
The InChIKey is AMQVUDAXBVZLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O4S3/c28-26(29)15-1-5-17(6-2-15)32-19-9-11-21-23(13-19)34-24-14-20(10-12-22(24)25-21)33-18-7-3-16(4-8-18)27(30)31/h1-14,25H.
What are the key properties of 3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine?
3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine has a molecular weight of 505.60 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis[(4-nitrophenyl)sulfanyl]-10H-phenothiazine is sourced from PubChem (CID 166524002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).