CID 169309312

C34H23IrN7-2 — CID 169309312

IUPAC—
SMILESCc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir].[c-]1cccc2nc3n(c12)c1nc2ccccc2n1c1nc2ccccc2n31
InChIInChI=1S/C21H11N6.C13H12N.Ir/c1-4-10-16-13(7-1)22-19-25(16)20-23-15-9-3-6-12-18(15)27(20)21-24-14-8-2-5-11-17(14)26(19)21;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-11H;3-6,8-9H,1-2H3;/q2*-1;
InChIKeyPNJNEHUDOCUNAB-UHFFFAOYSA-N
MW721.82 g/mol
LogP7.05
Rot. Bonds1

About CID 169309312

CID 169309312 (PubChem CID 169309312) has the molecular formula C34H23IrN7-2 and a molecular weight of 721.82 g/mol.

Molecular Properties

Compound NameCID 169309312
PubChem CID169309312
Molecular FormulaC34H23IrN7-2
Molecular Weight721.82 g/mol
Exact Mass722.17
IUPAC Name—
SMILESCc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir].[c-]1cccc2nc3n(c12)c1nc2ccccc2n1c1nc2ccccc2n31
InChIInChI=1S/C21H11N6.C13H12N.Ir/c1-4-10-16-13(7-1)22-19-25(16)20-23-15-9-3-6-12-18(15)27(20)21-24-14-8-2-5-11-17(14)26(19)21;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-11H;3-6,8-9H,1-2H3;/q2*-1;
InChIKeyPNJNEHUDOCUNAB-UHFFFAOYSA-N
XLogP7.05
TPSA64.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.82
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 169309459
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CID 169309364
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CID 169309441
CID 162074991
CID 162074991
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
2-(4-methylbenzene-6-id-1-yl)pyridine;9-phenyl-1H-carbazol-1-ide;platinum
CID 171732600
iridium;methanol;bis(2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine)
CID 156686859
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
CID 162709347
CID 171043733
CID 171043733
iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 167377374
2,4-bis(5-methyl-2-pyridinyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
CID 58261624
CID 164805417
CID 164805417

Frequently Asked Questions

What is the IUPAC name of CID 169309312?
The IUPAC name of CID 169309312 (CID 169309312) is not available.
What is the SMILES notation for CID 169309312?
The canonical SMILES for CID 169309312 is Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir].[c-]1cccc2nc3n(c12)c1nc2ccccc2n1c1nc2ccccc2n31.
What is the InChIKey of CID 169309312?
The InChIKey is PNJNEHUDOCUNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N6.C13H12N.Ir/c1-4-10-16-13(7-1)22-19-25(16)20-23-15-9-3-6-12-18(15)27(20)21-24-14-8-2-5-11-17(14)26(19)21;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-11H;3-6,8-9H,1-2H3;/q2*-1;.
What are the key properties of CID 169309312?
CID 169309312 has a molecular weight of 721.82 g/mol, XLogP of 7.05, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169309312 is sourced from PubChem (CID 169309312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).