10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine

C36H30IrN2O-2 — CID 140677066

IUPAC10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine
SMILESCC1(C)OC(C)(C)c2cc(-c3cc(-c4ccccc4)ccn3)[c-]cc21.[Ir].[c-]1cccc2ccc3cccnc3c12
InChIInChI=1S/C23H22NO.C13H8N.Ir/c1-22(2)19-11-10-18(14-20(19)23(3,4)25-22)21-15-17(12-13-24-21)16-8-6-5-7-9-16;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h5-9,11-15H,1-4H3;1-5,7-9H;/q2*-1;
InChIKeyWURIYEBQRSWYHO-UHFFFAOYSA-N
MW698.87 g/mol
LogP8.90
Rot. Bonds2

About 10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine

10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine (PubChem CID 140677066) has the molecular formula C36H30IrN2O-2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine.

Molecular Properties

Compound Name10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine
PubChem CID140677066
Molecular FormulaC36H30IrN2O-2
Molecular Weight698.87 g/mol
Exact Mass699.20
IUPAC Name10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine
SMILESCC1(C)OC(C)(C)c2cc(-c3cc(-c4ccccc4)ccn3)[c-]cc21.[Ir].[c-]1cccc2ccc3cccnc3c12
InChIInChI=1S/C23H22NO.C13H8N.Ir/c1-22(2)19-11-10-18(14-20(19)23(3,4)25-22)21-15-17(12-13-24-21)16-8-6-5-7-9-16;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h5-9,11-15H,1-4H3;1-5,7-9H;/q2*-1;
InChIKeyWURIYEBQRSWYHO-UHFFFAOYSA-N
XLogP8.90
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine?
The IUPAC name of 10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine (CID 140677066) is 10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine.
What is the SMILES notation for 10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine?
The canonical SMILES for 10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine is CC1(C)OC(C)(C)c2cc(-c3cc(-c4ccccc4)ccn3)[c-]cc21.[Ir].[c-]1cccc2ccc3cccnc3c12.
What is the InChIKey of 10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine?
The InChIKey is WURIYEBQRSWYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22NO.C13H8N.Ir/c1-22(2)19-11-10-18(14-20(19)23(3,4)25-22)21-15-17(12-13-24-21)16-8-6-5-7-9-16;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;/h5-9,11-15H,1-4H3;1-5,7-9H;/q2*-1;.
What are the key properties of 10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine?
10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine has a molecular weight of 698.87 g/mol, XLogP of 8.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10H-benzo[h]quinolin-10-ide;iridium;4-phenyl-2-(1,1,3,3-tetramethyl-6H-2-benzofuran-6-id-5-yl)pyridine is sourced from PubChem (CID 140677066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).