CID 168766465

C41H27IrN3S-2 — CID 168766465

IUPAC—
SMILESCc1c2cccc1-c1cc3c(cc1Nc1c[c-]c(-c4ccccn4)cc1-2)sc1ccccc13.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H19N2S.C11H8N.Ir/c1-18-20-8-6-9-21(18)24-16-25-22-7-2-3-11-29(22)33-30(25)17-28(24)32-27-13-12-19(15-23(20)27)26-10-4-5-14-31-26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-11,13-17,32H,1H3;1-6,8-9H;/q2*-1;
InChIKeyUVMNQWSCVSVMPB-UHFFFAOYSA-N
MW785.97 g/mol
LogP11.16
Rot. Bonds2

About CID 168766465

CID 168766465 (PubChem CID 168766465) has the molecular formula C41H27IrN3S-2 and a molecular weight of 785.97 g/mol.

Molecular Properties

Compound NameCID 168766465
PubChem CID168766465
Molecular FormulaC41H27IrN3S-2
Molecular Weight785.97 g/mol
Exact Mass786.16
IUPAC Name—
SMILESCc1c2cccc1-c1cc3c(cc1Nc1c[c-]c(-c4ccccn4)cc1-2)sc1ccccc13.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C30H19N2S.C11H8N.Ir/c1-18-20-8-6-9-21(18)24-16-25-22-7-2-3-11-29(22)33-30(25)17-28(24)32-27-13-12-19(15-23(20)27)26-10-4-5-14-31-26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-11,13-17,32H,1H3;1-6,8-9H;/q2*-1;
InChIKeyUVMNQWSCVSVMPB-UHFFFAOYSA-N
XLogP11.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.97
LogP ≤ 511.16
H-Bond Donors ≤ 51
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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CID 168766259
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CID 168766304
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CID 168766475
CID 168766475
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CID 164803355
8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775747
iridium;tris(2-phenylpyridine)
CID 23386734
2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-6-methylpyridine;2-[3-(4-dibenzothiophen-4-ylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[3-(4-dibenzothiophen-4-ylphenyl)benzene-6-id-1-yl]-6-methylpyridine;bis(2-[3-(4-dibenzothiophen-4-ylphenyl)benzene-6-id-1-yl]pyridine);pentakis(iridium);bis(2-methyl-6-phenylpyridine);tris(2-phenylpyridine)
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Frequently Asked Questions

What is the IUPAC name of CID 168766465?
The IUPAC name of CID 168766465 (CID 168766465) is not available.
What is the SMILES notation for CID 168766465?
The canonical SMILES for CID 168766465 is Cc1c2cccc1-c1cc3c(cc1Nc1c[c-]c(-c4ccccn4)cc1-2)sc1ccccc13.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 168766465?
The InChIKey is UVMNQWSCVSVMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N2S.C11H8N.Ir/c1-18-20-8-6-9-21(18)24-16-25-22-7-2-3-11-29(22)33-30(25)17-28(24)32-27-13-12-19(15-23(20)27)26-10-4-5-14-31-26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-11,13-17,32H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 168766465?
CID 168766465 has a molecular weight of 785.97 g/mol, XLogP of 11.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168766465 is sourced from PubChem (CID 168766465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).