CID 164796133

C33H22IrN4+ — CID 164796133

IUPAC—
SMILESC[n+]1[c-]n(-c2[c-]ccc3c4cccc5c6ccccc6n(c23)c54)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H14N3.C11H8N.Ir/c1-23-12-13-24(14-23)20-11-5-9-18-17-8-4-7-16-15-6-2-3-10-19(15)25(21(16)17)22(18)20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-13H,1H3;1-6,8-9H;/q2*-1;+3
InChIKeyOHUVBDROBFSSPZ-UHFFFAOYSA-N
MW666.78 g/mol
LogP6.60
Rot. Bonds2

About CID 164796133

CID 164796133 (PubChem CID 164796133) has the molecular formula C33H22IrN4+ and a molecular weight of 666.78 g/mol.

Molecular Properties

Compound NameCID 164796133
PubChem CID164796133
Molecular FormulaC33H22IrN4+
Molecular Weight666.78 g/mol
Exact Mass667.15
IUPAC Name—
SMILESC[n+]1[c-]n(-c2[c-]ccc3c4cccc5c6ccccc6n(c23)c54)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C22H14N3.C11H8N.Ir/c1-23-12-13-24(14-23)20-11-5-9-18-17-8-4-7-16-15-6-2-3-10-19(15)25(21(16)17)22(18)20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-13H,1H3;1-6,8-9H;/q2*-1;+3
InChIKeyOHUVBDROBFSSPZ-UHFFFAOYSA-N
XLogP6.60
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 164796105
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CID 164796210
iridium(3+);9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500210
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)
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iridium;2-phenylpyridine;9-[4-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]carbazole
CID 153423489
iridium;2-phenylpyridine;9-phenyl-3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole
CID 153423282
iridium;2-phenylpyridine;9-(3-pyridin-2-ylbenzene-4-id-1-yl)carbazole
CID 21042137
CID 164795877
CID 164795877
CID 164803445
CID 164803445

Frequently Asked Questions

What is the IUPAC name of CID 164796133?
The IUPAC name of CID 164796133 (CID 164796133) is not available.
What is the SMILES notation for CID 164796133?
The canonical SMILES for CID 164796133 is C[n+]1[c-]n(-c2[c-]ccc3c4cccc5c6ccccc6n(c23)c54)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164796133?
The InChIKey is OHUVBDROBFSSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N3.C11H8N.Ir/c1-23-12-13-24(14-23)20-11-5-9-18-17-8-4-7-16-15-6-2-3-10-19(15)25(21(16)17)22(18)20;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-10,12-13H,1H3;1-6,8-9H;/q2*-1;+3.
What are the key properties of CID 164796133?
CID 164796133 has a molecular weight of 666.78 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164796133 is sourced from PubChem (CID 164796133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).