2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole

C40H25IrN5O-2 — CID 153493068

IUPAC2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
SMILES[Ir].[c-]1ccc2c(c1-c1ccccn1)C(c1ccccn1)(c1ccccn1)c1ccccc1-2.[c-]1ncccc1-c1noc2ccccc12
InChIInChI=1S/C28H18N3.C12H7N2O.Ir/c1-2-13-23-20(10-1)21-11-9-12-22(24-14-3-6-17-29-24)27(21)28(23,25-15-4-7-18-30-25)26-16-5-8-19-31-26;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;/h1-11,13-19H;1-7H;/q2*-1;
InChIKeyRBSVKYAEWIERJO-UHFFFAOYSA-N
MW783.89 g/mol
LogP8.39
Rot. Bonds4

About 2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole

2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole (PubChem CID 153493068) has the molecular formula C40H25IrN5O-2 and a molecular weight of 783.89 g/mol. Its IUPAC name is 2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
PubChem CID153493068
Molecular FormulaC40H25IrN5O-2
Molecular Weight783.89 g/mol
Exact Mass784.17
IUPAC Name2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
SMILES[Ir].[c-]1ccc2c(c1-c1ccccn1)C(c1ccccn1)(c1ccccn1)c1ccccc1-2.[c-]1ncccc1-c1noc2ccccc12
InChIInChI=1S/C28H18N3.C12H7N2O.Ir/c1-2-13-23-20(10-1)21-11-9-12-22(24-14-3-6-17-29-24)27(21)28(23,25-15-4-7-18-30-25)26-16-5-8-19-31-26;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;/h1-11,13-19H;1-7H;/q2*-1;
InChIKeyRBSVKYAEWIERJO-UHFFFAOYSA-N
XLogP8.39
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.89
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
US10745401, Example 119
CID 146344657
US10745401, Example 121
CID 146344050
US10745401, Example 84
CID 146641085
US10745401, Example 15
CID 146343543
US10745401, Example 82
CID 146344651
US10745401, Example 87
CID 146641086
US10745401, Example 135
CID 146641506
US10745401, Example 152
CID 146641511
US10745401, Example 22
CID 146343516
US10745401, Example 24
CID 146343550

Frequently Asked Questions

What is the IUPAC name of 2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?
The IUPAC name of 2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole (CID 153493068) is 2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole.
What is the SMILES notation for 2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?
The canonical SMILES for 2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole is [Ir].[c-]1ccc2c(c1-c1ccccn1)C(c1ccccn1)(c1ccccn1)c1ccccc1-2.[c-]1ncccc1-c1noc2ccccc12.
What is the InChIKey of 2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?
The InChIKey is RBSVKYAEWIERJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N3.C12H7N2O.Ir/c1-2-13-23-20(10-1)21-11-9-12-22(24-14-3-6-17-29-24)27(21)28(23,25-15-4-7-18-30-25)26-16-5-8-19-31-26;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;/h1-11,13-19H;1-7H;/q2*-1;.
What are the key properties of 2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?
2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole has a molecular weight of 783.89 g/mol, XLogP of 8.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,9-dipyridin-2-yl-2H-fluoren-2-id-9-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole is sourced from PubChem (CID 153493068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).