CID 59358299

C37H20IrN3OS- — CID 59358299

IUPAC—
SMILES[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
InChIInChI=1S/C37H20N3OS.Ir/c1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;/h1-15,17-21H;/q-1;
InChIKeyRYKYBMNCIFZNQE-UHFFFAOYSA-N
MW746.87 g/mol
LogP10.16
Rot. Bonds2

About CID 59358299

CID 59358299 (PubChem CID 59358299) has the molecular formula C37H20IrN3OS- and a molecular weight of 746.87 g/mol.

Molecular Properties

Compound NameCID 59358299
PubChem CID59358299
Molecular FormulaC37H20IrN3OS-
Molecular Weight746.87 g/mol
Exact Mass747.10
IUPAC Name—
SMILES[Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12
InChIInChI=1S/C37H20N3OS.Ir/c1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;/h1-15,17-21H;/q-1;
InChIKeyRYKYBMNCIFZNQE-UHFFFAOYSA-N
XLogP10.16
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 59358299?
The IUPAC name of CID 59358299 (CID 59358299) is not available.
What is the SMILES notation for CID 59358299?
The canonical SMILES for CID 59358299 is [Ir].[c-]1csc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)ccc3c3ccnn3c12.
What is the InChIKey of CID 59358299?
The InChIKey is RYKYBMNCIFZNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N3OS.Ir/c1-3-7-31-25(5-1)26-6-2-4-8-32(26)39(31)24-11-14-36-29(21-24)28-19-23(10-13-35(28)41-36)22-9-12-27-30(20-22)37-34(16-18-42-37)40-33(27)15-17-38-40;/h1-15,17-21H;/q-1;.
What are the key properties of CID 59358299?
CID 59358299 has a molecular weight of 746.87 g/mol, XLogP of 10.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358299 is sourced from PubChem (CID 59358299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).