CID 59358200

C28H20IrN3S- — CID 59358200

IUPAC—
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c[c-]c2c(c1)c1cc(C)sc1n1ccnc21.[Ir]
InChIInChI=1S/C28H20N3S.Ir/c1-16-4-8-25-22(12-16)23-13-17(2)5-9-26(23)31(25)19-6-7-20-21(15-19)24-14-18(3)32-28(24)30-11-10-29-27(20)30;/h4-6,8-15H,1-3H3;/q-1;
InChIKeyQINAPUMFQMTAFE-UHFFFAOYSA-N
MW622.77 g/mol
LogP7.52
Rot. Bonds1

About CID 59358200

CID 59358200 (PubChem CID 59358200) has the molecular formula C28H20IrN3S- and a molecular weight of 622.77 g/mol.

Molecular Properties

Compound NameCID 59358200
PubChem CID59358200
Molecular FormulaC28H20IrN3S-
Molecular Weight622.77 g/mol
Exact Mass623.10
IUPAC Name—
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c[c-]c2c(c1)c1cc(C)sc1n1ccnc21.[Ir]
InChIInChI=1S/C28H20N3S.Ir/c1-16-4-8-25-22(12-16)23-13-17(2)5-9-26(23)31(25)19-6-7-20-21(15-19)24-14-18(3)32-28(24)30-11-10-29-27(20)30;/h4-6,8-15H,1-3H3;/q-1;
InChIKeyQINAPUMFQMTAFE-UHFFFAOYSA-N
XLogP7.52
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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4-[3-(aminomethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
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Ikk-IN-4
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7-[7-[4-(4-Methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole
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CID 4288208
3-[2-(1-methyl-1H-indol-3-yl)-1,3-thiazol-4-yl]-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 60147980
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6-[(8-Fluoro-6-thiophen-3-ylimidazo[1,2-a]pyridin-3-yl)methyl]quinoline
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Frequently Asked Questions

What is the IUPAC name of CID 59358200?
The IUPAC name of CID 59358200 (CID 59358200) is not available.
What is the SMILES notation for CID 59358200?
The canonical SMILES for CID 59358200 is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c[c-]c2c(c1)c1cc(C)sc1n1ccnc21.[Ir].
What is the InChIKey of CID 59358200?
The InChIKey is QINAPUMFQMTAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N3S.Ir/c1-16-4-8-25-22(12-16)23-13-17(2)5-9-26(23)31(25)19-6-7-20-21(15-19)24-14-18(3)32-28(24)30-11-10-29-27(20)30;/h4-6,8-15H,1-3H3;/q-1;.
What are the key properties of CID 59358200?
CID 59358200 has a molecular weight of 622.77 g/mol, XLogP of 7.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358200 is sourced from PubChem (CID 59358200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).