CID 59358653

C29H16IrN3S2- — CID 59358653

IUPAC—
SMILES[Ir].[c-]1sc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c1c1nccn1c1ccsc21
InChIInChI=1S/C29H16N3S2.Ir/c1-3-10-23-20(8-1)21-9-2-4-11-24(21)32(23)19-7-5-6-18(16-19)27-26-22(17-34-27)29-30-13-14-31(29)25-12-15-33-28(25)26;/h1-16H;/q-1;
InChIKeyVZIBTITXSAUDKO-UHFFFAOYSA-N
MW662.82 g/mol
LogP8.33
Rot. Bonds2

About CID 59358653

CID 59358653 (PubChem CID 59358653) has the molecular formula C29H16IrN3S2- and a molecular weight of 662.82 g/mol.

Molecular Properties

Compound NameCID 59358653
PubChem CID59358653
Molecular FormulaC29H16IrN3S2-
Molecular Weight662.82 g/mol
Exact Mass663.04
IUPAC Name—
SMILES[Ir].[c-]1sc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c1c1nccn1c1ccsc21
InChIInChI=1S/C29H16N3S2.Ir/c1-3-10-23-20(8-1)21-9-2-4-11-24(21)32(23)19-7-5-6-18(16-19)27-26-22(17-34-27)29-30-13-14-31(29)25-12-15-33-28(25)26;/h1-16H;/q-1;
InChIKeyVZIBTITXSAUDKO-UHFFFAOYSA-N
XLogP8.33
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 58.33
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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Related Compounds

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2-[4-(4-Methyl-3-pyridinyl)benzimidazol-1-yl]-1,3-thiazole
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7-(7-(4-(4-Methylpiperazin-1-yl)phenyl)imidazo[1,2-a]pyridin-3-yl)thieno[3,2-b]pyridine
CID 56973448
2-Benzo[b]thiophen-3-yl-5-imidazol-1-ylmethyl-pyridine
CID 57329787
3-(3,4-Dimethylphenyl)-2-thiophen-2-yl-4,5-dihydroimidazo[1,2-a]quinolin-10-ium bromide
CID 16196165
3-Phenyl-2-thiophen-2-yl-4,5-dihydroimidazo[1,2-a]quinolin-10-ium bromide
CID 16196247
3-(6-Benzo[b]thiophen-3-yl-2-phenyl-imidazo[1,2-a]pyrazin-8-yl)-propylamine
CID 44377555
2-(4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidin-1-yl)benzo[d]thiazole
CID 44406350
1-Quinolin-6-yl-8-thiophen-3-ylimidazo[4,5-c][1,7]naphthyridine
CID 134132267
3-Benzyl-6-methyl-2-thiophen-2-ylimidazo[1,2-a]pyridine
CID 137644228
N-benzyl-6-phenyl-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-amine
CID 137651579
7-[7-[4-(4-Methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]thieno[3,2-d]pyrimidine
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Frequently Asked Questions

What is the IUPAC name of CID 59358653?
The IUPAC name of CID 59358653 (CID 59358653) is not available.
What is the SMILES notation for CID 59358653?
The canonical SMILES for CID 59358653 is [Ir].[c-]1sc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c2c1c1nccn1c1ccsc21.
What is the InChIKey of CID 59358653?
The InChIKey is VZIBTITXSAUDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N3S2.Ir/c1-3-10-23-20(8-1)21-9-2-4-11-24(21)32(23)19-7-5-6-18(16-19)27-26-22(17-34-27)29-30-13-14-31(29)25-12-15-33-28(25)26;/h1-16H;/q-1;.
What are the key properties of CID 59358653?
CID 59358653 has a molecular weight of 662.82 g/mol, XLogP of 8.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358653 is sourced from PubChem (CID 59358653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).