CID 59359211

C40H36IrN6-2 — CID 59359211

IUPAC—
SMILESCc1cc(C)c(-c2cc[c-]c3c4nc(C)cn4c4nccn4c23)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/C22H19N4.C18H17N2.Ir/c1-13-10-14(2)19(15(3)11-13)17-6-5-7-18-20(17)25-9-8-23-22(25)26-12-16(4)24-21(18)26;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h5-6,8-12H,1-4H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyJZWYIEOXMRRTRH-UHFFFAOYSA-N
MW792.99 g/mol
LogP9.10
Rot. Bonds3

About CID 59359211

CID 59359211 (PubChem CID 59359211) has the molecular formula C40H36IrN6-2 and a molecular weight of 792.99 g/mol.

Molecular Properties

Compound NameCID 59359211
PubChem CID59359211
Molecular FormulaC40H36IrN6-2
Molecular Weight792.99 g/mol
Exact Mass793.26
IUPAC Name—
SMILESCc1cc(C)c(-c2cc[c-]c3c4nc(C)cn4c4nccn4c23)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir]
InChIInChI=1S/C22H19N4.C18H17N2.Ir/c1-13-10-14(2)19(15(3)11-13)17-6-5-7-18-20(17)25-9-8-23-22(25)26-12-16(4)24-21(18)26;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h5-6,8-12H,1-4H3;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyJZWYIEOXMRRTRH-UHFFFAOYSA-N
XLogP9.10
TPSA52.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
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Frequently Asked Questions

What is the IUPAC name of CID 59359211?
The IUPAC name of CID 59359211 (CID 59359211) is not available.
What is the SMILES notation for CID 59359211?
The canonical SMILES for CID 59359211 is Cc1cc(C)c(-c2cc[c-]c3c4nc(C)cn4c4nccn4c23)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].
What is the InChIKey of CID 59359211?
The InChIKey is JZWYIEOXMRRTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N4.C18H17N2.Ir/c1-13-10-14(2)19(15(3)11-13)17-6-5-7-18-20(17)25-9-8-23-22(25)26-12-16(4)24-21(18)26;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h5-6,8-12H,1-4H3;4-7,9-12H,1-3H3;/q2*-1;.
What are the key properties of CID 59359211?
CID 59359211 has a molecular weight of 792.99 g/mol, XLogP of 9.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359211 is sourced from PubChem (CID 59359211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).