iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole

C31H24IrN2O-2 — CID 153492973

IUPACiridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole
SMILESCC(C)c1ccc2c(-c3[c-]cccc3)noc2c1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C16H14NO.C15H10N.Ir/c1-11(2)13-8-9-14-15(10-13)18-17-16(14)12-6-4-3-5-7-12;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-6,8-11H,1-2H3;1-7,9-11H;/q2*-1;
InChIKeyKDMJXBJIDFXHEG-UHFFFAOYSA-N
MW632.76 g/mol
LogP8.12
Rot. Bonds3

About iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole

iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole (PubChem CID 153492973) has the molecular formula C31H24IrN2O-2 and a molecular weight of 632.76 g/mol. Its IUPAC name is iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole.

Molecular Properties

Compound Nameiridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole
PubChem CID153492973
Molecular FormulaC31H24IrN2O-2
Molecular Weight632.76 g/mol
Exact Mass633.15
IUPAC Nameiridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole
SMILESCC(C)c1ccc2c(-c3[c-]cccc3)noc2c1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C16H14NO.C15H10N.Ir/c1-11(2)13-8-9-14-15(10-13)18-17-16(14)12-6-4-3-5-7-12;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-6,8-11H,1-2H3;1-7,9-11H;/q2*-1;
InChIKeyKDMJXBJIDFXHEG-UHFFFAOYSA-N
XLogP8.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 58.12
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
US10745401, Example 24
CID 146343550
US10745401, Example 118
CID 146641528
US11466007, Example 118
CID 154620437
US20240190854, Example 69
CID 164915452
US20240190854, Example 63
CID 164915542
US20240190854, Example 111
CID 164915570
6-Fluoro-3-[1-(3-indol-1-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 21960088
6-Fluoro-3-[1-(4-indol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 46830411
6-Fluoro-3-[1-[3-(6-fluoroindol-1-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 46830412
6-Fluoro-3-[1-[4-(6-fluoroindol-1-yl)butyl]piperidin-4-yl]-1,2-benzoxazole
CID 46830415
6-Fluoro-3-[1-(5-indol-1-ylpentyl)piperidin-4-yl]-1,2-benzoxazole
CID 46834753

Frequently Asked Questions

What is the IUPAC name of iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole?
The IUPAC name of iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole (CID 153492973) is iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole.
What is the SMILES notation for iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole?
The canonical SMILES for iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole is CC(C)c1ccc2c(-c3[c-]cccc3)noc2c1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole?
The InChIKey is KDMJXBJIDFXHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14NO.C15H10N.Ir/c1-11(2)13-8-9-14-15(10-13)18-17-16(14)12-6-4-3-5-7-12;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-6,8-11H,1-2H3;1-7,9-11H;/q2*-1;.
What are the key properties of iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole?
iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole has a molecular weight of 632.76 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole is sourced from PubChem (CID 153492973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).