CID 59358145

C24H15IrN4S2- — CID 59358145

IUPAC—
SMILESCc1cn2c(n1)c1[c-]sc(-n3c4ccccc4c4ccccc43)c1c1nc(C)sc12.[Ir]
InChIInChI=1S/C24H15N4S2.Ir/c1-13-11-27-22(25-13)17-12-29-23(20(17)21-24(27)30-14(2)26-21)28-18-9-5-3-7-15(18)16-8-4-6-10-19(16)28;/h3-11H,1-2H3;/q-1;
InChIKeyFSJZDHNURLKYKE-UHFFFAOYSA-N
MW615.76 g/mol
LogP6.67
Rot. Bonds1

About CID 59358145

CID 59358145 (PubChem CID 59358145) has the molecular formula C24H15IrN4S2- and a molecular weight of 615.76 g/mol.

Molecular Properties

Compound NameCID 59358145
PubChem CID59358145
Molecular FormulaC24H15IrN4S2-
Molecular Weight615.76 g/mol
Exact Mass616.04
IUPAC Name—
SMILESCc1cn2c(n1)c1[c-]sc(-n3c4ccccc4c4ccccc43)c1c1nc(C)sc12.[Ir]
InChIInChI=1S/C24H15N4S2.Ir/c1-13-11-27-22(25-13)17-12-29-23(20(17)21-24(27)30-14(2)26-21)28-18-9-5-3-7-15(18)16-8-4-6-10-19(16)28;/h3-11H,1-2H3;/q-1;
InChIKeyFSJZDHNURLKYKE-UHFFFAOYSA-N
XLogP6.67
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 56.67
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 59358145?
The IUPAC name of CID 59358145 (CID 59358145) is not available.
What is the SMILES notation for CID 59358145?
The canonical SMILES for CID 59358145 is Cc1cn2c(n1)c1[c-]sc(-n3c4ccccc4c4ccccc43)c1c1nc(C)sc12.[Ir].
What is the InChIKey of CID 59358145?
The InChIKey is FSJZDHNURLKYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N4S2.Ir/c1-13-11-27-22(25-13)17-12-29-23(20(17)21-24(27)30-14(2)26-21)28-18-9-5-3-7-15(18)16-8-4-6-10-19(16)28;/h3-11H,1-2H3;/q-1;.
What are the key properties of CID 59358145?
CID 59358145 has a molecular weight of 615.76 g/mol, XLogP of 6.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358145 is sourced from PubChem (CID 59358145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).