2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine

C45H50IrN2-2 — CID 140789909

IUPAC2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
SMILESCC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccccc4)cn3)[c-]cc21.CC1(C)c2c[c-]c(-c3ccccn3)cc2C(C)(C)C1(C)C.[Ir]
InChIInChI=1S/C25H26N.C20H24N.Ir/c1-24(2)14-15-25(3,4)22-16-19(10-12-21(22)24)23-13-11-20(17-26-23)18-8-6-5-7-9-18;1-18(2)15-11-10-14(17-9-7-8-12-21-17)13-16(15)19(3,4)20(18,5)6;/h5-9,11-13,16-17H,14-15H2,1-4H3;7-9,11-13H,1-6H3;/q2*-1;
InChIKeyXAIQNIZFEYLANB-UHFFFAOYSA-N
MW811.13 g/mol
LogP11.71
Rot. Bonds3

About 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine

2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine (PubChem CID 140789909) has the molecular formula C45H50IrN2-2 and a molecular weight of 811.13 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine.

Molecular Properties

Compound Name2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
PubChem CID140789909
Molecular FormulaC45H50IrN2-2
Molecular Weight811.13 g/mol
Exact Mass811.36
IUPAC Name2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine
SMILESCC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccccc4)cn3)[c-]cc21.CC1(C)c2c[c-]c(-c3ccccn3)cc2C(C)(C)C1(C)C.[Ir]
InChIInChI=1S/C25H26N.C20H24N.Ir/c1-24(2)14-15-25(3,4)22-16-19(10-12-21(22)24)23-13-11-20(17-26-23)18-8-6-5-7-9-18;1-18(2)15-11-10-14(17-9-7-8-12-21-17)13-16(15)19(3,4)20(18,5)6;/h5-9,11-13,16-17H,14-15H2,1-4H3;7-9,11-13H,1-6H3;/q2*-1;
InChIKeyXAIQNIZFEYLANB-UHFFFAOYSA-N
XLogP11.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.13
LogP ≤ 511.71
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 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine?
The IUPAC name of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine (CID 140789909) is 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine.
What is the SMILES notation for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine?
The canonical SMILES for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine is CC1(C)CCC(C)(C)c2cc(-c3ccc(-c4ccccc4)cn3)[c-]cc21.CC1(C)c2c[c-]c(-c3ccccn3)cc2C(C)(C)C1(C)C.[Ir].
What is the InChIKey of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine?
The InChIKey is XAIQNIZFEYLANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N.C20H24N.Ir/c1-24(2)14-15-25(3,4)22-16-19(10-12-21(22)24)23-13-11-20(17-26-23)18-8-6-5-7-9-18;1-18(2)15-11-10-14(17-9-7-8-12-21-17)13-16(15)19(3,4)20(18,5)6;/h5-9,11-13,16-17H,14-15H2,1-4H3;7-9,11-13H,1-6H3;/q2*-1;.
What are the key properties of 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine?
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine has a molecular weight of 811.13 g/mol, XLogP of 11.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium;5-phenyl-2-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyridine is sourced from PubChem (CID 140789909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).