2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline

C102H85Ir5N6O8S2-5 — CID 157148015

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C20H13N2.C19H12N.C17H12N.2C13H8NS.4C5H8O2.5Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;4*1-4(6)3-5(2)7;;;;;/h1-11,13-14H;1-8,10-13H;1-9,11-13H;1-8H;1-6,8-9H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;
InChIKeyOHCHXKIPNGOJLE-UHFFFAOYSA-N
MW2548.05 g/mol
LogP25.50
Rot. Bonds11

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline (PubChem CID 157148015) has the molecular formula C102H85Ir5N6O8S2-5 and a molecular weight of 2548.05 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline
PubChem CID157148015
Molecular FormulaC102H85Ir5N6O8S2-5
Molecular Weight2548.05 g/mol
Exact Mass2550.40
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C20H13N2.C19H12N.C17H12N.2C13H8NS.4C5H8O2.5Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;4*1-4(6)3-5(2)7;;;;;/h1-11,13-14H;1-8,10-13H;1-9,11-13H;1-8H;1-6,8-9H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;
InChIKeyOHCHXKIPNGOJLE-UHFFFAOYSA-N
XLogP25.50
TPSA226.54 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002548.05
LogP ≤ 525.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline (CID 157148015) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline?
The InChIKey is OHCHXKIPNGOJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2.C19H12N.C17H12N.2C13H8NS.4C5H8O2.5Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;4*1-4(6)3-5(2)7;;;;;/h1-11,13-14H;1-8,10-13H;1-9,11-13H;1-8H;1-6,8-9H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline has a molecular weight of 2548.05 g/mol, XLogP of 25.50, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzothiazole;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline is sourced from PubChem (CID 157148015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).