CID 59359363

C29H16IrN5O- — CID 59359363

IUPAC—
SMILES[Ir].[c-]1ccnc2c3nc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)oc3c3ccnn3c12
InChIInChI=1S/C29H16N5O.Ir/c1-3-11-22-20(9-1)21-10-2-4-12-23(21)33(22)19-8-5-7-18(17-19)29-32-27-26-24(13-6-15-30-26)34-25(14-16-31-34)28(27)35-29;/h1-12,14-17H;/q-1;
InChIKeyNNZXXWRVXIJPHN-UHFFFAOYSA-N
MW642.70 g/mol
LogP6.59
Rot. Bonds2

About CID 59359363

CID 59359363 (PubChem CID 59359363) has the molecular formula C29H16IrN5O- and a molecular weight of 642.70 g/mol.

Molecular Properties

Compound NameCID 59359363
PubChem CID59359363
Molecular FormulaC29H16IrN5O-
Molecular Weight642.70 g/mol
Exact Mass643.10
IUPAC Name—
SMILES[Ir].[c-]1ccnc2c3nc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)oc3c3ccnn3c12
InChIInChI=1S/C29H16N5O.Ir/c1-3-11-22-20(9-1)21-10-2-4-12-23(21)33(22)19-8-5-7-18(17-19)29-32-27-26-24(13-6-15-30-26)34-25(14-16-31-34)28(27)35-29;/h1-12,14-17H;/q-1;
InChIKeyNNZXXWRVXIJPHN-UHFFFAOYSA-N
XLogP6.59
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59359363?
The IUPAC name of CID 59359363 (CID 59359363) is not available.
What is the SMILES notation for CID 59359363?
The canonical SMILES for CID 59359363 is [Ir].[c-]1ccnc2c3nc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)oc3c3ccnn3c12.
What is the InChIKey of CID 59359363?
The InChIKey is NNZXXWRVXIJPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N5O.Ir/c1-3-11-22-20(9-1)21-10-2-4-12-23(21)33(22)19-8-5-7-18(17-19)29-32-27-26-24(13-6-15-30-26)34-25(14-16-31-34)28(27)35-29;/h1-12,14-17H;/q-1;.
What are the key properties of CID 59359363?
CID 59359363 has a molecular weight of 642.70 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359363 is sourced from PubChem (CID 59359363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).