CID 165170372

C41H26IrN3OS — CID 165170372

IUPAC—
SMILESO=S1c2ccc[c-]c2-c2nccc3c2c1cc1ccccc13.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H10NOS.2C11H8N.Ir/c21-22-16-8-4-3-7-15(16)19-18-14(9-10-20-19)13-6-2-1-5-12(13)11-17(18)22;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-11H;2*1-6,8-9H;/q3*-1;+3
InChIKeyAWSQGFNGOCPIJI-UHFFFAOYSA-N
MW800.96 g/mol
LogP9.43
Rot. Bonds2

About CID 165170372

CID 165170372 (PubChem CID 165170372) has the molecular formula C41H26IrN3OS and a molecular weight of 800.96 g/mol.

Molecular Properties

Compound NameCID 165170372
PubChem CID165170372
Molecular FormulaC41H26IrN3OS
Molecular Weight800.96 g/mol
Exact Mass801.14
IUPAC Name—
SMILESO=S1c2ccc[c-]c2-c2nccc3c2c1cc1ccccc13.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H10NOS.2C11H8N.Ir/c21-22-16-8-4-3-7-15(16)19-18-14(9-10-20-19)13-6-2-1-5-12(13)11-17(18)22;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-11H;2*1-6,8-9H;/q3*-1;+3
InChIKeyAWSQGFNGOCPIJI-UHFFFAOYSA-N
XLogP9.43
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.96
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 165170383
CID 165170383
CID 165170354
CID 165170354
CID 165170222
CID 165170222
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
CID 165170330
CID 165170330
CID 59865388
CID 59865388
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
CID 165170192
CID 165170192
iridium;tris(2-phenylpyridine)
CID 23386734
CID 158059987
CID 158059987
CID 165170371
CID 165170371
1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775848

Frequently Asked Questions

What is the IUPAC name of CID 165170372?
The IUPAC name of CID 165170372 (CID 165170372) is not available.
What is the SMILES notation for CID 165170372?
The canonical SMILES for CID 165170372 is O=S1c2ccc[c-]c2-c2nccc3c2c1cc1ccccc13.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 165170372?
The InChIKey is AWSQGFNGOCPIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10NOS.2C11H8N.Ir/c21-22-16-8-4-3-7-15(16)19-18-14(9-10-20-19)13-6-2-1-5-12(13)11-17(18)22;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-11H;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of CID 165170372?
CID 165170372 has a molecular weight of 800.96 g/mol, XLogP of 9.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165170372 is sourced from PubChem (CID 165170372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).