iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine)

C69H45IrN6S3 — CID 139253796

IUPACiridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine)
SMILES[Ir+3].[c-]1cc(N2c3ccccc3Sc3ccccc32)ccc1-c1ccccn1.[c-]1cc(N2c3ccccc3Sc3ccccc32)ccc1-c1ccccn1.[c-]1cc(N2c3ccccc3Sc3ccccc32)ccc1-c1ccccn1
InChIInChI=1S/3C23H15N2S.Ir/c3*1-3-10-22-20(8-1)25(21-9-2-4-11-23(21)26-22)18-14-12-17(13-15-18)19-7-5-6-16-24-19;/h3*1-12,14-16H;/q3*-1;+3
InChIKeyKKJOWXRHSYBHHS-UHFFFAOYSA-N
MW1246.58 g/mol
LogP19.45
Rot. Bonds6

About iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine)

iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine) (PubChem CID 139253796) has the molecular formula C69H45IrN6S3 and a molecular weight of 1246.58 g/mol. Its IUPAC name is iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine).

Molecular Properties

Compound Nameiridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine)
PubChem CID139253796
Molecular FormulaC69H45IrN6S3
Molecular Weight1246.58 g/mol
Exact Mass1246.25
IUPAC Nameiridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine)
SMILES[Ir+3].[c-]1cc(N2c3ccccc3Sc3ccccc32)ccc1-c1ccccn1.[c-]1cc(N2c3ccccc3Sc3ccccc32)ccc1-c1ccccn1.[c-]1cc(N2c3ccccc3Sc3ccccc32)ccc1-c1ccccn1
InChIInChI=1S/3C23H15N2S.Ir/c3*1-3-10-22-20(8-1)25(21-9-2-4-11-23(21)26-22)18-14-12-17(13-15-18)19-7-5-6-16-24-19;/h3*1-12,14-16H;/q3*-1;+3
InChIKeyKKJOWXRHSYBHHS-UHFFFAOYSA-N
XLogP19.45
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001246.58
LogP ≤ 519.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-(3-Pyridin-2-ylpropyl)phenothiazine
CID 131954204
1,2-Bis[2-(pyridylmethylideneamino)phenylthio]ethane
CID 129880276
2-[(2,6-Dipyridin-2-yl-4-pyridinyl)sulfanyl]ethyl-diphenylphosphane
CID 139121523
tris(N,N-diphenyl-4-pyridin-2-ylbenzene-5-id-1-amine);iridium(3+)
CID 139253787
Tris(2-[4-(benzenesulfonyl)benzene-6-id-1-yl]pyridine);iridium(3+)
CID 139253788
4-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 168339613
3-Pyridin-3-yl-10-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenothiazine
CID 11633795
10-[4-[4-[1-(4-Phenothiazin-10-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenothiazine
CID 18721000
10-[4-[4-(1-Benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]phenothiazine
CID 18721001
14-[(E,3E)-3-(8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17),15-heptaen-14-ylidene)prop-1-enyl]-8-thia-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 58637896
10-[9,10-Di(isoquinolin-1-yl)-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220006
10-(6-Phenothiazin-10-yl-9,10-dipyridin-2-ylanthracen-2-yl)phenothiazine
CID 59220798

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine)?
The IUPAC name of iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine) (CID 139253796) is iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine).
What is the SMILES notation for iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine)?
The canonical SMILES for iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine) is [Ir+3].[c-]1cc(N2c3ccccc3Sc3ccccc32)ccc1-c1ccccn1.[c-]1cc(N2c3ccccc3Sc3ccccc32)ccc1-c1ccccn1.[c-]1cc(N2c3ccccc3Sc3ccccc32)ccc1-c1ccccn1.
What is the InChIKey of iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine)?
The InChIKey is KKJOWXRHSYBHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H15N2S.Ir/c3*1-3-10-22-20(8-1)25(21-9-2-4-11-23(21)26-22)18-14-12-17(13-15-18)19-7-5-6-16-24-19;/h3*1-12,14-16H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine)?
iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine) has a molecular weight of 1246.58 g/mol, XLogP of 19.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(10-(4-pyridin-2-ylbenzene-5-id-1-yl)phenothiazine) is sourced from PubChem (CID 139253796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).