CID 59358137

C54H36IrN6O2-2 — CID 59358137

IUPAC—
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1ccnc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)oc3c3ccnn3c12
InChIInChI=1S/C36H19N4O2.C18H17N2.Ir/c1-3-8-28-23(6-1)24-7-2-4-9-29(24)39(28)22-12-14-33-26(19-22)25-18-21(11-13-32(25)41-33)34-20-27-35-30(10-5-16-37-35)40-31(15-17-38-40)36(27)42-34;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-9,11-20H;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyYFESDKBUBUBRLJ-UHFFFAOYSA-N
MW993.14 g/mol
LogP13.35
Rot. Bonds4

About CID 59358137

CID 59358137 (PubChem CID 59358137) has the molecular formula C54H36IrN6O2-2 and a molecular weight of 993.14 g/mol.

Molecular Properties

Compound NameCID 59358137
PubChem CID59358137
Molecular FormulaC54H36IrN6O2-2
Molecular Weight993.14 g/mol
Exact Mass993.25
IUPAC Name—
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1ccnc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)oc3c3ccnn3c12
InChIInChI=1S/C36H19N4O2.C18H17N2.Ir/c1-3-8-28-23(6-1)24-7-2-4-9-29(24)39(28)22-12-14-33-26(19-22)25-18-21(11-13-32(25)41-33)34-20-27-35-30(10-5-16-37-35)40-31(15-17-38-40)36(27)42-34;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-9,11-20H;4-7,9-12H,1-3H3;/q2*-1;
InChIKeyYFESDKBUBUBRLJ-UHFFFAOYSA-N
XLogP13.35
TPSA79.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.14
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 CID 59358137?
The IUPAC name of CID 59358137 (CID 59358137) is not available.
What is the SMILES notation for CID 59358137?
The canonical SMILES for CID 59358137 is Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir].[c-]1ccnc2c3cc(-c4ccc5oc6ccc(-n7c8ccccc8c8ccccc87)cc6c5c4)oc3c3ccnn3c12.
What is the InChIKey of CID 59358137?
The InChIKey is YFESDKBUBUBRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N4O2.C18H17N2.Ir/c1-3-8-28-23(6-1)24-7-2-4-9-29(24)39(28)22-12-14-33-26(19-22)25-18-21(11-13-32(25)41-33)34-20-27-35-30(10-5-16-37-35)40-31(15-17-38-40)36(27)42-34;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h1-9,11-20H;4-7,9-12H,1-3H3;/q2*-1;.
What are the key properties of CID 59358137?
CID 59358137 has a molecular weight of 993.14 g/mol, XLogP of 13.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358137 is sourced from PubChem (CID 59358137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).