bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)

C43H33IrN2O2S2-4 — CID 23405271

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir-3].[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12
InChIInChI=1S/2C19H12NS.C5H8O2.Ir/c2*1-2-6-14(7-3-1)16-10-11-17(20-13-16)19-12-15-8-4-5-9-18(15)21-19;1-4(6)3-5(2)7;/h2*1-11,13H;3,6H,1-2H3;/q2*-1;;-3/p+1/b;;4-3-;
InChIKeyFUCGGSDSQDEBDJ-DVACKJPTSA-O
MW866.10 g/mol
LogP11.87
Rot. Bonds5

About bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)

bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-) (PubChem CID 23405271) has the molecular formula C43H33IrN2O2S2-4 and a molecular weight of 866.10 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-).

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
PubChem CID23405271
Molecular FormulaC43H33IrN2O2S2-4
Molecular Weight866.10 g/mol
Exact Mass866.16
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir-3].[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12
InChIInChI=1S/2C19H12NS.C5H8O2.Ir/c2*1-2-6-14(7-3-1)16-10-11-17(20-13-16)19-12-15-8-4-5-9-18(15)21-19;1-4(6)3-5(2)7;/h2*1-11,13H;3,6H,1-2H3;/q2*-1;;-3/p+1/b;;4-3-;
InChIKeyFUCGGSDSQDEBDJ-DVACKJPTSA-O
XLogP11.87
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.10
LogP ≤ 511.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenylsulfanylbenzene-6-id-1-yl)pyridine)
CID 139253825
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+);(Z)-4-oxopent-2-en-2-olate
CID 134067887
1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20781671
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20781672
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);iridium
CID 23405266
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-[3-[3,5-bis(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 57615522
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(6-prop-2-enyl-3H-1-benzothiophen-3-id-2-yl)pyridine
CID 57653795
2-(3H-1-benzothiophen-3-id-2-yl)-4-prop-2-enylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57653812
2-(3H-1-benzothiophen-3-id-2-yl)-5-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57789588
5,5-di(dibenzothiophen-2-yl)-9H-[1]benzosilolo[3,2-b]pyridin-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57873198
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium
CID 58121593
1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58400302

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-) (CID 23405271) is bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-).
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-) is [H]/[O+]=C(C)/C=C(/C)O.[Ir-3].[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12.[c-]1c(-c2ccc(-c3ccccc3)cn2)sc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)?
The InChIKey is FUCGGSDSQDEBDJ-DVACKJPTSA-O. The full InChI is InChI=1S/2C19H12NS.C5H8O2.Ir/c2*1-2-6-14(7-3-1)16-10-11-17(20-13-16)19-12-15-8-4-5-9-18(15)21-19;1-4(6)3-5(2)7;/h2*1-11,13H;3,6H,1-2H3;/q2*-1;;-3/p+1/b;;4-3-;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)?
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-) has a molecular weight of 866.10 g/mol, XLogP of 11.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-) is sourced from PubChem (CID 23405271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).