tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium

C42H42IrN12-6 — CID 166503715

IUPACtris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium
SMILESCc1cc[c-]c(N2[CH-]N(C)c3cnc(C)nc32)c1.Cc1cc[c-]c(N2[CH-]N(C)c3cnc(C)nc32)c1.Cc1cc[c-]c(N2[CH-]N(C)c3cnc(C)nc32)c1.[Ir]
InChIInChI=1S/3C14H14N4.Ir/c3*1-10-5-4-6-12(7-10)18-9-17(3)13-8-15-11(2)16-14(13)18;/h3*4-5,7-9H,1-3H3;/q3*-2;
InChIKeyLMPSCDMNADYMBZ-UHFFFAOYSA-N
MW907.10 g/mol
LogP7.80
Rot. Bonds3

About tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium

tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium (PubChem CID 166503715) has the molecular formula C42H42IrN12-6 and a molecular weight of 907.10 g/mol. Its IUPAC name is tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium.

Molecular Properties

Compound Nametris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium
PubChem CID166503715
Molecular FormulaC42H42IrN12-6
Molecular Weight907.10 g/mol
Exact Mass907.33
IUPAC Nametris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium
SMILESCc1cc[c-]c(N2[CH-]N(C)c3cnc(C)nc32)c1.Cc1cc[c-]c(N2[CH-]N(C)c3cnc(C)nc32)c1.Cc1cc[c-]c(N2[CH-]N(C)c3cnc(C)nc32)c1.[Ir]
InChIInChI=1S/3C14H14N4.Ir/c3*1-10-5-4-6-12(7-10)18-9-17(3)13-8-15-11(2)16-14(13)18;/h3*4-5,7-9H,1-3H3;/q3*-2;
InChIKeyLMPSCDMNADYMBZ-UHFFFAOYSA-N
XLogP7.80
TPSA96.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.10
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium?
The IUPAC name of tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium (CID 166503715) is tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium.
What is the SMILES notation for tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium?
The canonical SMILES for tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium is Cc1cc[c-]c(N2[CH-]N(C)c3cnc(C)nc32)c1.Cc1cc[c-]c(N2[CH-]N(C)c3cnc(C)nc32)c1.Cc1cc[c-]c(N2[CH-]N(C)c3cnc(C)nc32)c1.[Ir].
What is the InChIKey of tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium?
The InChIKey is LMPSCDMNADYMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H14N4.Ir/c3*1-10-5-4-6-12(7-10)18-9-17(3)13-8-15-11(2)16-14(13)18;/h3*4-5,7-9H,1-3H3;/q3*-2;.
What are the key properties of tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium?
tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium has a molecular weight of 907.10 g/mol, XLogP of 7.80, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,7-dimethyl-9-(3-methylbenzene-6-id-1-yl)-8H-purin-8-ide);iridium is sourced from PubChem (CID 166503715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).