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

C37H31IrN3O-2 — CID 153492956

IUPACiridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
SMILESCC(C)c1cc[c-]c(-c2nccc3cc(C(C)C)ccc23)c1.[Ir].[c-]1ncc2ccccc2c1-c1noc2ccccc12
InChIInChI=1S/C21H22N.C16H9N2O.Ir/c1-14(2)16-6-5-7-19(13-16)21-20-9-8-17(15(3)4)12-18(20)10-11-22-21;1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;/h5-6,8-15H,1-4H3;1-9H;/q2*-1;
InChIKeyAABYYFJCZPYPCG-UHFFFAOYSA-N
MW725.89 g/mol
LogP9.79
Rot. Bonds4

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

iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline (PubChem CID 153492956) has the molecular formula C37H31IrN3O-2 and a molecular weight of 725.89 g/mol. Its IUPAC name is iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline.

Molecular Properties

Compound Nameiridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
PubChem CID153492956
Molecular FormulaC37H31IrN3O-2
Molecular Weight725.89 g/mol
Exact Mass726.21
IUPAC Nameiridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
SMILESCC(C)c1cc[c-]c(-c2nccc3cc(C(C)C)ccc23)c1.[Ir].[c-]1ncc2ccccc2c1-c1noc2ccccc12
InChIInChI=1S/C21H22N.C16H9N2O.Ir/c1-14(2)16-6-5-7-19(13-16)21-20-9-8-17(15(3)4)12-18(20)10-11-22-21;1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;/h5-6,8-15H,1-4H3;1-9H;/q2*-1;
InChIKeyAABYYFJCZPYPCG-UHFFFAOYSA-N
XLogP9.79
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.89
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 87
CID 146641086
US10745401, Example 135
CID 146641506
6-[4-(4-Pyridinyl)-6-quinolinyl]-1,2-benzisoxazol-3-amine
CID 70798486
US10745401, Example 24
CID 146343550
US11466007, Example 13
CID 146641080
US10981893, Example 20
CID 153425555
US11466007, Example 118
CID 154620437
3-[(E)-2-pyridin-4-ylethenyl]-1,2-benzoxazole
CID 10398627
US20240190854, Example 69
CID 164915452
US20240190854, Example 63
CID 164915542

Frequently Asked Questions

What is the IUPAC name of iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline?
The IUPAC name of iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline (CID 153492956) is iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline.
What is the SMILES notation for iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline?
The canonical SMILES for iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline is CC(C)c1cc[c-]c(-c2nccc3cc(C(C)C)ccc23)c1.[Ir].[c-]1ncc2ccccc2c1-c1noc2ccccc12.
What is the InChIKey of iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline?
The InChIKey is AABYYFJCZPYPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N.C16H9N2O.Ir/c1-14(2)16-6-5-7-19(13-16)21-20-9-8-17(15(3)4)12-18(20)10-11-22-21;1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;/h5-6,8-15H,1-4H3;1-9H;/q2*-1;.
What are the key properties of iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline?
iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline has a molecular weight of 725.89 g/mol, XLogP of 9.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline is sourced from PubChem (CID 153492956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).