iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine

C36H34IrN2-2 — CID 140789874

IUPACiridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccccc4)ccn3)[c-]cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H26N.C11H8N.Ir/c1-24(2)13-14-25(3,4)22-16-20(10-11-21(22)24)23-17-19(12-15-26-23)18-8-6-5-7-9-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-9,11-12,15-17H,13-14H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeySJPHHUBXNIHHID-UHFFFAOYSA-N
MW686.90 g/mol
LogP9.11
Rot. Bonds3

About iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine

iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine (PubChem CID 140789874) has the molecular formula C36H34IrN2-2 and a molecular weight of 686.90 g/mol. Its IUPAC name is iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
PubChem CID140789874
Molecular FormulaC36H34IrN2-2
Molecular Weight686.90 g/mol
Exact Mass687.24
IUPAC Nameiridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccccc4)ccn3)[c-]cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H26N.C11H8N.Ir/c1-24(2)13-14-25(3,4)22-16-20(10-11-21(22)24)23-17-19(12-15-26-23)18-8-6-5-7-9-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-9,11-12,15-17H,13-14H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeySJPHHUBXNIHHID-UHFFFAOYSA-N
XLogP9.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine?
The IUPAC name of iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine (CID 140789874) is iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine.
What is the SMILES notation for iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine?
The canonical SMILES for iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine is CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccccc4)ccn3)[c-]cc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine?
The InChIKey is SJPHHUBXNIHHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N.C11H8N.Ir/c1-24(2)13-14-25(3,4)22-16-20(10-11-21(22)24)23-17-19(12-15-26-23)18-8-6-5-7-9-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-9,11-12,15-17H,13-14H2,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine?
iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine has a molecular weight of 686.90 g/mol, XLogP of 9.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;4-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine is sourced from PubChem (CID 140789874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).