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

C38H32IrN2O-2 — CID 153493001

IUPACiridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine
SMILESCC(C)c1ccnc(-c2[c-]ccc3cc(C(C)C)ccc23)c1.[Ir].[c-]1ccc2ccccc2c1-c1noc2ccccc12
InChIInChI=1S/C21H22N.C17H10NO.Ir/c1-14(2)16-8-9-19-18(12-16)6-5-7-20(19)21-13-17(15(3)4)10-11-22-21;1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)19-18-17;/h5-6,8-15H,1-4H3;1-9,11H;/q2*-1;
InChIKeyWCYUJGPEDNGRIA-UHFFFAOYSA-N
MW724.90 g/mol
LogP10.39
Rot. Bonds4

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

iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine (PubChem CID 153493001) has the molecular formula C38H32IrN2O-2 and a molecular weight of 724.90 g/mol. Its IUPAC name is iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine.

Molecular Properties

Compound Nameiridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine
PubChem CID153493001
Molecular FormulaC38H32IrN2O-2
Molecular Weight724.90 g/mol
Exact Mass725.22
IUPAC Nameiridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine
SMILESCC(C)c1ccnc(-c2[c-]ccc3cc(C(C)C)ccc23)c1.[Ir].[c-]1ccc2ccccc2c1-c1noc2ccccc12
InChIInChI=1S/C21H22N.C17H10NO.Ir/c1-14(2)16-8-9-19-18(12-16)6-5-7-20(19)21-13-17(15(3)4)10-11-22-21;1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)19-18-17;/h5-6,8-15H,1-4H3;1-9,11H;/q2*-1;
InChIKeyWCYUJGPEDNGRIA-UHFFFAOYSA-N
XLogP10.39
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 510.39
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

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 24
CID 146343550
US10981893, Example 20
CID 153425555
US11466007, Example 118
CID 154620437
US10745401, Example 13
CID 154623527
3-[(E)-2-pyridin-4-ylethenyl]-1,2-benzoxazole
CID 10398627
5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-7-pyridin-3-yl-3H-isoindol-1-one
CID 134810445
US20240190854, Example 69
CID 164915452
US20240190854, Example 63
CID 164915542
US20240190854, Example 111
CID 164915570
3-Pyridin-3-yl-1,2-benzoxazole
CID 12217264

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-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine?
The IUPAC name of iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine (CID 153493001) is iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-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-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine?
The canonical SMILES for iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine is CC(C)c1ccnc(-c2[c-]ccc3cc(C(C)C)ccc23)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-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine?
The InChIKey is WCYUJGPEDNGRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N.C17H10NO.Ir/c1-14(2)16-8-9-19-18(12-16)6-5-7-20(19)21-13-17(15(3)4)10-11-22-21;1-2-8-13-12(6-1)7-5-10-14(13)17-15-9-3-4-11-16(15)19-18-17;/h5-6,8-15H,1-4H3;1-9,11H;/q2*-1;.
What are the key properties of iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine?
iridium;3-(2H-naphthalen-2-id-1-yl)-1,2-benzoxazole;4-propan-2-yl-2-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine has a molecular weight of 724.90 g/mol, XLogP of 10.39, 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-(6-propan-2-yl-2H-naphthalen-2-id-1-yl)pyridine is sourced from PubChem (CID 153493001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).