iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine

C34H30IrN2O-2 — CID 153493007

IUPACiridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine
SMILESCC(C)c1cc[c-]c(-c2cc(C(C)C)ccn2)c1.[Ir].[c-]1ccc2ccccc2c1-c1noc2ccccc12
InChIInChI=1S/C17H10NO.C17H20N.Ir/c1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)19-18-17;1-12(2)14-6-5-7-16(10-14)17-11-15(13(3)4)8-9-18-17;/h1-9,11H;5-6,8-13H,1-4H3;/q2*-1;
InChIKeyPMVVOOZYDDAMKK-UHFFFAOYSA-N
MW674.84 g/mol
LogP9.24
Rot. Bonds4

About iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine

iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine (PubChem CID 153493007) has the molecular formula C34H30IrN2O-2 and a molecular weight of 674.84 g/mol. Its IUPAC name is iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Nameiridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine
PubChem CID153493007
Molecular FormulaC34H30IrN2O-2
Molecular Weight674.84 g/mol
Exact Mass675.20
IUPAC Nameiridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine
SMILESCC(C)c1cc[c-]c(-c2cc(C(C)C)ccn2)c1.[Ir].[c-]1ccc2ccccc2c1-c1noc2ccccc12
InChIInChI=1S/C17H10NO.C17H20N.Ir/c1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)19-18-17;1-12(2)14-6-5-7-16(10-14)17-11-15(13(3)4)8-9-18-17;/h1-9,11H;5-6,8-13H,1-4H3;/q2*-1;
InChIKeyPMVVOOZYDDAMKK-UHFFFAOYSA-N
XLogP9.24
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.84
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
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
5-[(5-Methyl-3-pyridinyl)methyl]-3-phenyl-1,2-oxazole
CID 137651298
US10745401, Example 84
CID 146641085
US10745401, Example 12
CID 146641328
US10745401, Example 103
CID 146343466
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

Frequently Asked Questions

What is the IUPAC name of iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine?
The IUPAC name of iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine (CID 153493007) is iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine is CC(C)c1cc[c-]c(-c2cc(C(C)C)ccn2)c1.[Ir].[c-]1ccc2ccccc2c1-c1noc2ccccc12.
What is the InChIKey of iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine?
The InChIKey is PMVVOOZYDDAMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NO.C17H20N.Ir/c1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)19-18-17;1-12(2)14-6-5-7-16(10-14)17-11-15(13(3)4)8-9-18-17;/h1-9,11H;5-6,8-13H,1-4H3;/q2*-1;.
What are the key properties of iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine?
iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine has a molecular weight of 674.84 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 153493007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).