CID 169040331

C37H24IrN2O-2 — CID 169040331

IUPAC—
SMILES[2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H16NO.C11H8N.Ir/c1-16-11-12-27-24(13-16)21-8-4-7-20-23-14-18-10-9-17-5-2-3-6-19(17)22(18)15-25(23)28-26(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9-15H,1H3;1-6,8-9H;/q2*-1;/i1D3;;
InChIKeyJARWLVCTVQLAOM-GXXYEPOPSA-N
MW707.85 g/mol
LogP9.61
Rot. Bonds3

About CID 169040331

CID 169040331 (PubChem CID 169040331) has the molecular formula C37H24IrN2O-2 and a molecular weight of 707.85 g/mol.

Molecular Properties

Compound NameCID 169040331
PubChem CID169040331
Molecular FormulaC37H24IrN2O-2
Molecular Weight707.85 g/mol
Exact Mass708.17
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H16NO.C11H8N.Ir/c1-16-11-12-27-24(13-16)21-8-4-7-20-23-14-18-10-9-17-5-2-3-6-19(17)22(18)15-25(23)28-26(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9-15H,1H3;1-6,8-9H;/q2*-1;/i1D3;;
InChIKeyJARWLVCTVQLAOM-GXXYEPOPSA-N
XLogP9.61
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.85
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of CID 169040331?
The IUPAC name of CID 169040331 (CID 169040331) is not available.
What is the SMILES notation for CID 169040331?
The canonical SMILES for CID 169040331 is [2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 169040331?
The InChIKey is JARWLVCTVQLAOM-GXXYEPOPSA-N. The full InChI is InChI=1S/C26H16NO.C11H8N.Ir/c1-16-11-12-27-24(13-16)21-8-4-7-20-23-14-18-10-9-17-5-2-3-6-19(17)22(18)15-25(23)28-26(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-7,9-15H,1H3;1-6,8-9H;/q2*-1;/i1D3;;.
What are the key properties of CID 169040331?
CID 169040331 has a molecular weight of 707.85 g/mol, XLogP of 9.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169040331 is sourced from PubChem (CID 169040331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).