CID 59358546

C51H30IrN6OS-2 — CID 59358546

IUPAC—
SMILES[Ir].[c-]1ccccc1-n1cccn1.[c-]1nsc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12
InChIInChI=1S/C42H23N4OS.C9H7N2.Ir/c1-3-10-36-30(8-1)33-21-27(28-14-17-41-34(22-28)32-9-2-4-11-40(32)47-41)13-16-37(33)45(36)29-7-5-6-25(20-29)26-12-15-31-35(23-26)42-39(24-44-48-42)46-38(31)18-19-43-46;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-23H;1-5,7-8H;/q2*-1;
InChIKeyPOBYOWQVELWMKE-UHFFFAOYSA-N
MW967.13 g/mol
LogP12.90
Rot. Bonds4

About CID 59358546

CID 59358546 (PubChem CID 59358546) has the molecular formula C51H30IrN6OS-2 and a molecular weight of 967.13 g/mol.

Molecular Properties

Compound NameCID 59358546
PubChem CID59358546
Molecular FormulaC51H30IrN6OS-2
Molecular Weight967.13 g/mol
Exact Mass967.18
IUPAC Name—
SMILES[Ir].[c-]1ccccc1-n1cccn1.[c-]1nsc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12
InChIInChI=1S/C42H23N4OS.C9H7N2.Ir/c1-3-10-36-30(8-1)33-21-27(28-14-17-41-34(22-28)32-9-2-4-11-40(32)47-41)13-16-37(33)45(36)29-7-5-6-25(20-29)26-12-15-31-35(23-26)42-39(24-44-48-42)46-38(31)18-19-43-46;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-23H;1-5,7-8H;/q2*-1;
InChIKeyPOBYOWQVELWMKE-UHFFFAOYSA-N
XLogP12.90
TPSA66.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.13
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 59358546?
The IUPAC name of CID 59358546 (CID 59358546) is not available.
What is the SMILES notation for CID 59358546?
The canonical SMILES for CID 59358546 is [Ir].[c-]1ccccc1-n1cccn1.[c-]1nsc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12.
What is the InChIKey of CID 59358546?
The InChIKey is POBYOWQVELWMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N4OS.C9H7N2.Ir/c1-3-10-36-30(8-1)33-21-27(28-14-17-41-34(22-28)32-9-2-4-11-40(32)47-41)13-16-37(33)45(36)29-7-5-6-25(20-29)26-12-15-31-35(23-26)42-39(24-44-48-42)46-38(31)18-19-43-46;1-2-5-9(6-3-1)11-8-4-7-10-11;/h1-23H;1-5,7-8H;/q2*-1;.
What are the key properties of CID 59358546?
CID 59358546 has a molecular weight of 967.13 g/mol, XLogP of 12.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358546 is sourced from PubChem (CID 59358546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).