CID 59358647

C34H17IrN4O2S- — CID 59358647

IUPAC—
SMILES[Ir].[c-]1noc2c1c1nccn1c1sc(-c3ccc4oc5ccc(-n6c7ccccc7c7ccccc76)cc5c4c3)cc21
InChIInChI=1S/C34H17N4O2S.Ir/c1-3-7-27-21(5-1)22-6-2-4-8-28(22)38(27)20-10-12-30-24(16-20)23-15-19(9-11-29(23)39-30)31-17-25-32-26(18-36-40-32)33-35-13-14-37(33)34(25)41-31;/h1-17H;/q-1;
InChIKeyIKQJEVYKLDEQOK-UHFFFAOYSA-N
MW737.82 g/mol
LogP9.15
Rot. Bonds2

About CID 59358647

CID 59358647 (PubChem CID 59358647) has the molecular formula C34H17IrN4O2S- and a molecular weight of 737.82 g/mol.

Molecular Properties

Compound NameCID 59358647
PubChem CID59358647
Molecular FormulaC34H17IrN4O2S-
Molecular Weight737.82 g/mol
Exact Mass738.07
IUPAC Name—
SMILES[Ir].[c-]1noc2c1c1nccn1c1sc(-c3ccc4oc5ccc(-n6c7ccccc7c7ccccc76)cc5c4c3)cc21
InChIInChI=1S/C34H17N4O2S.Ir/c1-3-7-27-21(5-1)22-6-2-4-8-28(22)38(27)20-10-12-30-24(16-20)23-15-19(9-11-29(23)39-30)31-17-25-32-26(18-36-40-32)33-35-13-14-37(33)34(25)41-31;/h1-17H;/q-1;
InChIKeyIKQJEVYKLDEQOK-UHFFFAOYSA-N
XLogP9.15
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.82
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 59358647?
The IUPAC name of CID 59358647 (CID 59358647) is not available.
What is the SMILES notation for CID 59358647?
The canonical SMILES for CID 59358647 is [Ir].[c-]1noc2c1c1nccn1c1sc(-c3ccc4oc5ccc(-n6c7ccccc7c7ccccc76)cc5c4c3)cc21.
What is the InChIKey of CID 59358647?
The InChIKey is IKQJEVYKLDEQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17N4O2S.Ir/c1-3-7-27-21(5-1)22-6-2-4-8-28(22)38(27)20-10-12-30-24(16-20)23-15-19(9-11-29(23)39-30)31-17-25-32-26(18-36-40-32)33-35-13-14-37(33)34(25)41-31;/h1-17H;/q-1;.
What are the key properties of CID 59358647?
CID 59358647 has a molecular weight of 737.82 g/mol, XLogP of 9.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358647 is sourced from PubChem (CID 59358647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).