CID 59359044

C43H24IrN3OS- — CID 59359044

IUPAC—
SMILES[Ir].[c-]1csc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12
InChIInChI=1S/C43H24N3OS.Ir/c1-3-10-37-31(8-1)34-23-28(29-14-17-42-35(24-29)33-9-2-4-11-41(33)47-42)13-16-38(34)45(37)30-7-5-6-26(22-30)27-12-15-32-36(25-27)43-40(19-21-48-43)46-39(32)18-20-44-46;/h1-18,20-25H;/q-1;
InChIKeyOHNZFCCPWRJIKD-UHFFFAOYSA-N
MW822.97 g/mol
LogP11.83
Rot. Bonds3

About CID 59359044

CID 59359044 (PubChem CID 59359044) has the molecular formula C43H24IrN3OS- and a molecular weight of 822.97 g/mol.

Molecular Properties

Compound NameCID 59359044
PubChem CID59359044
Molecular FormulaC43H24IrN3OS-
Molecular Weight822.97 g/mol
Exact Mass823.13
IUPAC Name—
SMILES[Ir].[c-]1csc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12
InChIInChI=1S/C43H24N3OS.Ir/c1-3-10-37-31(8-1)34-23-28(29-14-17-42-35(24-29)33-9-2-4-11-41(33)47-42)13-16-38(34)45(37)30-7-5-6-26(22-30)27-12-15-32-36(25-27)43-40(19-21-48-43)46-39(32)18-20-44-46;/h1-18,20-25H;/q-1;
InChIKeyOHNZFCCPWRJIKD-UHFFFAOYSA-N
XLogP11.83
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.97
LogP ≤ 511.83
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 59359044?
The IUPAC name of CID 59359044 (CID 59359044) is not available.
What is the SMILES notation for CID 59359044?
The canonical SMILES for CID 59359044 is [Ir].[c-]1csc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12.
What is the InChIKey of CID 59359044?
The InChIKey is OHNZFCCPWRJIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N3OS.Ir/c1-3-10-37-31(8-1)34-23-28(29-14-17-42-35(24-29)33-9-2-4-11-41(33)47-42)13-16-38(34)45(37)30-7-5-6-26(22-30)27-12-15-32-36(25-27)43-40(19-21-48-43)46-39(32)18-20-44-46;/h1-18,20-25H;/q-1;.
What are the key properties of CID 59359044?
CID 59359044 has a molecular weight of 822.97 g/mol, XLogP of 11.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359044 is sourced from PubChem (CID 59359044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).