CID 164803437

C44H31IrN3S-2 — CID 164803437

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cc3c(c2)c2cccc4c5cc6c(cc5n3c24)sc2ccccc26)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H23N2S.C11H8N.Ir/c1-33(2,3)20-13-14-34-27(16-20)19-11-12-28-24(15-19)22-8-6-9-23-25-17-26-21-7-4-5-10-30(21)36-31(26)18-29(25)35(28)32(22)23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-18H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyVGYJJBKNYHNOSJ-UHFFFAOYSA-N
MW826.04 g/mol
LogP11.91
Rot. Bonds2

About CID 164803437

CID 164803437 (PubChem CID 164803437) has the molecular formula C44H31IrN3S-2 and a molecular weight of 826.04 g/mol.

Molecular Properties

Compound NameCID 164803437
PubChem CID164803437
Molecular FormulaC44H31IrN3S-2
Molecular Weight826.04 g/mol
Exact Mass826.19
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cc3c(c2)c2cccc4c5cc6c(cc5n3c24)sc2ccccc26)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H23N2S.C11H8N.Ir/c1-33(2,3)20-13-14-34-27(16-20)19-11-12-28-24(15-19)22-8-6-9-23-25-17-26-21-7-4-5-10-30(21)36-31(26)18-29(25)35(28)32(22)23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-18H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyVGYJJBKNYHNOSJ-UHFFFAOYSA-N
XLogP11.91
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.04
LogP ≤ 511.91
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

CID 164803355
CID 164803355
8-tert-butyl-1-(2H-dibenzothiophen-2-id-3-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775747
CID 164803221
CID 164803221
CID 164803260
CID 164803260
4-tert-butyl-2-(7,8-dimethyl-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 167425364
bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 160793818
4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 167425350
4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166577225
CID 164803445
CID 164803445
CID 168766465
CID 168766465
4-tert-butyl-2-(9-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166577734
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine
CID 166577811

Frequently Asked Questions

What is the IUPAC name of CID 164803437?
The IUPAC name of CID 164803437 (CID 164803437) is not available.
What is the SMILES notation for CID 164803437?
The canonical SMILES for CID 164803437 is CC(C)(C)c1ccnc(-c2[c-]cc3c(c2)c2cccc4c5cc6c(cc5n3c24)sc2ccccc26)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164803437?
The InChIKey is VGYJJBKNYHNOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N2S.C11H8N.Ir/c1-33(2,3)20-13-14-34-27(16-20)19-11-12-28-24(15-19)22-8-6-9-23-25-17-26-21-7-4-5-10-30(21)36-31(26)18-29(25)35(28)32(22)23;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-18H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of CID 164803437?
CID 164803437 has a molecular weight of 826.04 g/mol, XLogP of 11.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164803437 is sourced from PubChem (CID 164803437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).