CID 59358785

C61H50IrN6O-2 — CID 59358785

IUPAC—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1cc(C)c(-c2cc(C)c3c4ncc[c-]c4c4nccn4c3c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c3c4ncc[c-]c4c4nccn4c3c2)c(C)c1.[Ir]
InChIInChI=1S/C37H30N3O.C24H20N3.Ir/c1-22-16-30(26-10-7-6-8-11-26)36(41-5)31(17-22)27-18-23(2)33(24(3)19-27)28-20-25(4)34-32(21-28)40-15-14-39-37(40)29-12-9-13-38-35(29)34;1-14-10-15(2)21(16(3)11-14)18-12-17(4)22-20(13-18)27-9-8-26-24(27)19-6-5-7-25-23(19)22;/h6-11,13-21H,1-5H3;5,7-13H,1-4H3;/q2*-1;
InChIKeyOSTQLBYECWDNGW-UHFFFAOYSA-N
MW1075.33 g/mol
LogP14.81
Rot. Bonds5

About CID 59358785

CID 59358785 (PubChem CID 59358785) has the molecular formula C61H50IrN6O-2 and a molecular weight of 1075.33 g/mol.

Molecular Properties

Compound NameCID 59358785
PubChem CID59358785
Molecular FormulaC61H50IrN6O-2
Molecular Weight1075.33 g/mol
Exact Mass1075.37
IUPAC Name—
SMILESCOc1c(-c2ccccc2)cc(C)cc1-c1cc(C)c(-c2cc(C)c3c4ncc[c-]c4c4nccn4c3c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c3c4ncc[c-]c4c4nccn4c3c2)c(C)c1.[Ir]
InChIInChI=1S/C37H30N3O.C24H20N3.Ir/c1-22-16-30(26-10-7-6-8-11-26)36(41-5)31(17-22)27-18-23(2)33(24(3)19-27)28-20-25(4)34-32(21-28)40-15-14-39-37(40)29-12-9-13-38-35(29)34;1-14-10-15(2)21(16(3)11-14)18-12-17(4)22-20(13-18)27-9-8-26-24(27)19-6-5-7-25-23(19)22;/h6-11,13-21H,1-5H3;5,7-13H,1-4H3;/q2*-1;
InChIKeyOSTQLBYECWDNGW-UHFFFAOYSA-N
XLogP14.81
TPSA69.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.33
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59358785?
The IUPAC name of CID 59358785 (CID 59358785) is not available.
What is the SMILES notation for CID 59358785?
The canonical SMILES for CID 59358785 is COc1c(-c2ccccc2)cc(C)cc1-c1cc(C)c(-c2cc(C)c3c4ncc[c-]c4c4nccn4c3c2)c(C)c1.Cc1cc(C)c(-c2cc(C)c3c4ncc[c-]c4c4nccn4c3c2)c(C)c1.[Ir].
What is the InChIKey of CID 59358785?
The InChIKey is OSTQLBYECWDNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N3O.C24H20N3.Ir/c1-22-16-30(26-10-7-6-8-11-26)36(41-5)31(17-22)27-18-23(2)33(24(3)19-27)28-20-25(4)34-32(21-28)40-15-14-39-37(40)29-12-9-13-38-35(29)34;1-14-10-15(2)21(16(3)11-14)18-12-17(4)22-20(13-18)27-9-8-26-24(27)19-6-5-7-25-23(19)22;/h6-11,13-21H,1-5H3;5,7-13H,1-4H3;/q2*-1;.
What are the key properties of CID 59358785?
CID 59358785 has a molecular weight of 1075.33 g/mol, XLogP of 14.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358785 is sourced from PubChem (CID 59358785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).