CID 140840217

C35H25BIrN5 — CID 140840217

IUPAC—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1cccc2c1-n1nc3ccccc3c1B1c3ccccc3-c3ccccc3N12
InChIInChI=1S/C25H15BN3.C10H10N2.Ir/c1-4-12-20-17(9-1)18-10-3-6-14-22(18)28-23-15-7-8-16-24(23)29-25(26(20)28)19-11-2-5-13-21(19)27-29;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-15H;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyQVICEOGTJSNMOV-UHFFFAOYSA-N
MW718.65 g/mol
LogP5.89
Rot. Bonds1

About CID 140840217

CID 140840217 (PubChem CID 140840217) has the molecular formula C35H25BIrN5 and a molecular weight of 718.65 g/mol.

Molecular Properties

Compound NameCID 140840217
PubChem CID140840217
Molecular FormulaC35H25BIrN5
Molecular Weight718.65 g/mol
Exact Mass719.18
IUPAC Name—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1cccc2c1-n1nc3ccccc3c1B1c3ccccc3-c3ccccc3N12
InChIInChI=1S/C25H15BN3.C10H10N2.Ir/c1-4-12-20-17(9-1)18-10-3-6-14-22(18)28-23-15-7-8-16-24(23)29-25(26(20)28)19-11-2-5-13-21(19)27-29;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-15H;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyQVICEOGTJSNMOV-UHFFFAOYSA-N
XLogP5.89
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.65
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140840217?
The IUPAC name of CID 140840217 (CID 140840217) is not available.
What is the SMILES notation for CID 140840217?
The canonical SMILES for CID 140840217 is CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1cccc2c1-n1nc3ccccc3c1B1c3ccccc3-c3ccccc3N12.
What is the InChIKey of CID 140840217?
The InChIKey is QVICEOGTJSNMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BN3.C10H10N2.Ir/c1-4-12-20-17(9-1)18-10-3-6-14-22(18)28-23-15-7-8-16-24(23)29-25(26(20)28)19-11-2-5-13-21(19)27-29;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h1-15H;2-5,7-9H,1H3;/q-1;-2;+3.
What are the key properties of CID 140840217?
CID 140840217 has a molecular weight of 718.65 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140840217 is sourced from PubChem (CID 140840217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).