CID 169309426

C35H28IrN8-2 — CID 169309426

IUPAC—
SMILES[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1ncc(n13)C(C)(C)C2(C)C.[Ir].[c-]1cccc2nc3n4ccnc4n4ccnc4n3c12
InChIInChI=1S/C22H21N2.C13H7N6.Ir/c1-13-10-11-16-19-18(13)14-8-6-7-9-15(14)20-23-12-17(24(19)20)22(4,5)21(16,2)3;1-2-4-10-9(3-1)16-13-18-8-5-14-11(18)17-7-6-15-12(17)19(10)13;/h6-8,10-12H,1-5H3;1-3,5-8H;/q2*-1;/i1D3;;
InChIKeyKNTMMFHAOWEJCM-GXXYEPOPSA-N
MW755.90 g/mol
LogP6.90
Rot. Bonds1

About CID 169309426

CID 169309426 (PubChem CID 169309426) has the molecular formula C35H28IrN8-2 and a molecular weight of 755.90 g/mol.

Molecular Properties

Compound NameCID 169309426
PubChem CID169309426
Molecular FormulaC35H28IrN8-2
Molecular Weight755.90 g/mol
Exact Mass756.23
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1ncc(n13)C(C)(C)C2(C)C.[Ir].[c-]1cccc2nc3n4ccnc4n4ccnc4n3c12
InChIInChI=1S/C22H21N2.C13H7N6.Ir/c1-13-10-11-16-19-18(13)14-8-6-7-9-15(14)20-23-12-17(24(19)20)22(4,5)21(16,2)3;1-2-4-10-9(3-1)16-13-18-8-5-14-11(18)17-7-6-15-12(17)19(10)13;/h6-8,10-12H,1-5H3;1-3,5-8H;/q2*-1;/i1D3;;
InChIKeyKNTMMFHAOWEJCM-GXXYEPOPSA-N
XLogP6.90
TPSA69.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.90
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 169309426?
The IUPAC name of CID 169309426 (CID 169309426) is not available.
What is the SMILES notation for CID 169309426?
The canonical SMILES for CID 169309426 is [2H]C([2H])([2H])c1ccc2c3c1c1ccc[c-]c1c1ncc(n13)C(C)(C)C2(C)C.[Ir].[c-]1cccc2nc3n4ccnc4n4ccnc4n3c12.
What is the InChIKey of CID 169309426?
The InChIKey is KNTMMFHAOWEJCM-GXXYEPOPSA-N. The full InChI is InChI=1S/C22H21N2.C13H7N6.Ir/c1-13-10-11-16-19-18(13)14-8-6-7-9-15(14)20-23-12-17(24(19)20)22(4,5)21(16,2)3;1-2-4-10-9(3-1)16-13-18-8-5-14-11(18)17-7-6-15-12(17)19(10)13;/h6-8,10-12H,1-5H3;1-3,5-8H;/q2*-1;/i1D3;;.
What are the key properties of CID 169309426?
CID 169309426 has a molecular weight of 755.90 g/mol, XLogP of 6.90, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169309426 is sourced from PubChem (CID 169309426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).