CID 59359296

C28H16IrN5S- — CID 59359296

IUPAC—
SMILES[Ir].[c-]1nn(-c2ccccc2)c2c1c1nccn1c1sc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C28H16N5S.Ir/c1-2-8-18(9-3-1)33-26-21-16-25(34-28(21)31-15-14-29-27(31)22(26)17-30-33)32-23-12-6-4-10-19(23)20-11-5-7-13-24(20)32;/h1-16H;/q-1;
InChIKeyBTDSKUIWTNSMQQ-UHFFFAOYSA-N
MW646.76 g/mol
LogP6.78
Rot. Bonds2

About CID 59359296

CID 59359296 (PubChem CID 59359296) has the molecular formula C28H16IrN5S- and a molecular weight of 646.76 g/mol.

Molecular Properties

Compound NameCID 59359296
PubChem CID59359296
Molecular FormulaC28H16IrN5S-
Molecular Weight646.76 g/mol
Exact Mass647.08
IUPAC Name—
SMILES[Ir].[c-]1nn(-c2ccccc2)c2c1c1nccn1c1sc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C28H16N5S.Ir/c1-2-8-18(9-3-1)33-26-21-16-25(34-28(21)31-15-14-29-27(31)22(26)17-30-33)32-23-12-6-4-10-19(23)20-11-5-7-13-24(20)32;/h1-16H;/q-1;
InChIKeyBTDSKUIWTNSMQQ-UHFFFAOYSA-N
XLogP6.78
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 56.78
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 59359296?
The IUPAC name of CID 59359296 (CID 59359296) is not available.
What is the SMILES notation for CID 59359296?
The canonical SMILES for CID 59359296 is [Ir].[c-]1nn(-c2ccccc2)c2c1c1nccn1c1sc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of CID 59359296?
The InChIKey is BTDSKUIWTNSMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N5S.Ir/c1-2-8-18(9-3-1)33-26-21-16-25(34-28(21)31-15-14-29-27(31)22(26)17-30-33)32-23-12-6-4-10-19(23)20-11-5-7-13-24(20)32;/h1-16H;/q-1;.
What are the key properties of CID 59359296?
CID 59359296 has a molecular weight of 646.76 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359296 is sourced from PubChem (CID 59359296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).