iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one)

C45H30IrN3O6 — CID 20768559

IUPACiridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one)
SMILES[CH2-][n+]1c(-c2[c-]cccc2)oc(=O)c2ccccc21.[CH2-][n+]1c(-c2[c-]cccc2)oc(=O)c2ccccc21.[CH2-][n+]1c(-c2[c-]cccc2)oc(=O)c2ccccc21.[Ir+3]
InChIInChI=1S/3C15H10NO2.Ir/c3*1-16-13-10-6-5-9-12(13)15(17)18-14(16)11-7-3-2-4-8-11;/h3*2-7,9-10H,1H2;/q3*-1;+3
InChIKeyLKHVNIMXCCNYGJ-UHFFFAOYSA-N
MW900.97 g/mol
LogP6.56
Rot. Bonds3

About iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one)

iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one) (PubChem CID 20768559) has the molecular formula C45H30IrN3O6 and a molecular weight of 900.97 g/mol. Its IUPAC name is iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one).

Molecular Properties

Compound Nameiridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one)
PubChem CID20768559
Molecular FormulaC45H30IrN3O6
Molecular Weight900.97 g/mol
Exact Mass901.18
IUPAC Nameiridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one)
SMILES[CH2-][n+]1c(-c2[c-]cccc2)oc(=O)c2ccccc21.[CH2-][n+]1c(-c2[c-]cccc2)oc(=O)c2ccccc21.[CH2-][n+]1c(-c2[c-]cccc2)oc(=O)c2ccccc21.[Ir+3]
InChIInChI=1S/3C15H10NO2.Ir/c3*1-16-13-10-6-5-9-12(13)15(17)18-14(16)11-7-3-2-4-8-11;/h3*2-7,9-10H,1H2;/q3*-1;+3
InChIKeyLKHVNIMXCCNYGJ-UHFFFAOYSA-N
XLogP6.56
TPSA102.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.97
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,2'-(1,4-Phenylene)bis(3,1-benzoxazin-4-one)
CID 3098422
2-Phenyl-3,1-benzoxazin-4-one
CID 13926
2-[(E)-2-Phenylethenyl]-4H-3,1-benzoxazin-4-one
CID 5367020
N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 695640
2-(2-aminophenyl)-4H-3,1-benzoxazin-4-one
CID 838395
N-[3-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]butanamide
CID 1107361
2-Benzyl-4H-3,1-benzoxazin-4-one
CID 928297
Stk295895
CID 2222807
4H-3,1-Benzoxazin-4-one, 2,2'-(2-phenylethenylidene)bis-
CID 3063813
((E)-2-Cyclooct-1-enyl)-benzo[d][1,3]oxazin-4-one
CID 44459881
2-(2'-Methylaminophenyl)-4h-3,1-benzoxazine-4-one
CID 363775
2-(4-Tert-butylphenyl)-6-(dimethylamino)-3,1-benzoxazin-4-one
CID 44324506

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one)?
The IUPAC name of iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one) (CID 20768559) is iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one).
What is the SMILES notation for iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one)?
The canonical SMILES for iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one) is [CH2-][n+]1c(-c2[c-]cccc2)oc(=O)c2ccccc21.[CH2-][n+]1c(-c2[c-]cccc2)oc(=O)c2ccccc21.[CH2-][n+]1c(-c2[c-]cccc2)oc(=O)c2ccccc21.[Ir+3].
What is the InChIKey of iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one)?
The InChIKey is LKHVNIMXCCNYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H10NO2.Ir/c3*1-16-13-10-6-5-9-12(13)15(17)18-14(16)11-7-3-2-4-8-11;/h3*2-7,9-10H,1H2;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one)?
iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one) has a molecular weight of 900.97 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-methanidyl-2-phenyl-3,1-benzoxazin-1-ium-4-one) is sourced from PubChem (CID 20768559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).