2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine

C55H52IrN2O2S2-2 — CID 160983529

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine
SMILESC=C(/C=C\C(=C)C(C)CCC1c2ccccc2-c2ccccc21)CCC(O)CC(C)=O.[H]/[C-]=C(\Sc1ccccc1)c1ccccn1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C29H34O2.C13H8NS.C13H10NS.Ir/c1-20(14-17-24(31)19-23(4)30)13-15-21(2)22(3)16-18-29-27-11-7-5-9-25(27)26-10-6-8-12-28(26)29;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-11(13-9-5-6-10-14-13)15-12-7-3-2-4-8-12;/h5-13,15,22,24,29,31H,1-2,14,16-19H2,3-4H3;1-8H;1-10H;/q;2*-1;/b15-13-;;;
InChIKeyLANALJKPPNCRFD-WJPKGVJZSA-N
MW1029.38 g/mol
LogP14.41
Rot. Bonds15

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine (PubChem CID 160983529) has the molecular formula C55H52IrN2O2S2-2 and a molecular weight of 1029.38 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine
PubChem CID160983529
Molecular FormulaC55H52IrN2O2S2-2
Molecular Weight1029.38 g/mol
Exact Mass1029.31
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine
SMILESC=C(/C=C\C(=C)C(C)CCC1c2ccccc2-c2ccccc21)CCC(O)CC(C)=O.[H]/[C-]=C(\Sc1ccccc1)c1ccccn1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
InChIInChI=1S/C29H34O2.C13H8NS.C13H10NS.Ir/c1-20(14-17-24(31)19-23(4)30)13-15-21(2)22(3)16-18-29-27-11-7-5-9-25(27)26-10-6-8-12-28(26)29;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-11(13-9-5-6-10-14-13)15-12-7-3-2-4-8-12;/h5-13,15,22,24,29,31H,1-2,14,16-19H2,3-4H3;1-8H;1-10H;/q;2*-1;/b15-13-;;;
InChIKeyLANALJKPPNCRFD-WJPKGVJZSA-N
XLogP14.41
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.38
LogP ≤ 514.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium
CID 21044171
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dioxotetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-dione;bis(iridium);2-phenylpyridine
CID 21044173
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-dione;iridium
CID 21044175
bis(2-(3H-1-benzothiophen-3-id-2-yl)-5-phenylpyridine);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium(3-)
CID 23405271
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
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium
CID 58713549
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[9-hexyl-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluoren-9-yl]tetradecane-2,4-diol;iridium
CID 58713551
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-(4-ethenylphenyl)hexane-2,4-diol;iridium
CID 58914251
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;6-(4-methylphenyl)hexane-2,4-diol
CID 59386516
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-[(4-methylphenyl)methyl]pentane-2,4-diol
CID 59386518
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);iridium;3-methyl-1-phenylpentane-2,4-diol
CID 59748552
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3-benzylpentane-2,4-diol;iridium
CID 59748604

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine (CID 160983529) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine is C=C(/C=C\C(=C)C(C)CCC1c2ccccc2-c2ccccc21)CCC(O)CC(C)=O.[H]/[C-]=C(\Sc1ccccc1)c1ccccn1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine?
The InChIKey is LANALJKPPNCRFD-WJPKGVJZSA-N. The full InChI is InChI=1S/C29H34O2.C13H8NS.C13H10NS.Ir/c1-20(14-17-24(31)19-23(4)30)13-15-21(2)22(3)16-18-29-27-11-7-5-9-25(27)26-10-6-8-12-28(26)29;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-11(13-9-5-6-10-14-13)15-12-7-3-2-4-8-12;/h5-13,15,22,24,29,31H,1-2,14,16-19H2,3-4H3;1-8H;1-10H;/q;2*-1;/b15-13-;;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine has a molecular weight of 1029.38 g/mol, XLogP of 14.41, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(Z)-13-(9H-fluoren-9-yl)-4-hydroxy-11-methyl-7,10-dimethylidenetridec-8-en-2-one;iridium;2-(1-phenylsulfanylethenyl)pyridine is sourced from PubChem (CID 160983529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).