CID 160915096

C58H44Ir3N7O2S-3 — CID 160915096

IUPAC—
SMILESCC(C)c1ccccc1-c1c2c3ccoc3c3ccc[c-]c3c2nn1C.Cc1cc2c3ccc[c-]c3n3ncc(-c4c(C)cccc4C)c3c2o1.Cc1cc2c3ccc[c-]c3n3ncnc3c2s1.[Ir].[Ir].[Ir]
InChIInChI=1S/C23H19N2O.C22H17N2O.C13H8N3S.3Ir/c1-14(2)15-8-4-6-10-17(15)22-20-19-12-13-26-23(19)18-11-7-5-9-16(18)21(20)24-25(22)3;1-13-7-6-8-14(2)20(13)18-12-23-24-19-10-5-4-9-16(19)17-11-15(3)25-22(17)21(18)24;1-8-6-10-9-4-2-3-5-11(9)16-13(12(10)17-8)14-7-15-16;;;/h4-8,10-14H,1-3H3;4-9,11-12H,1-3H3;2-4,6-7H,1H3;;;/q3*-1;;;
InChIKeyMBVKJFCKDLHWIJ-UHFFFAOYSA-N
MW1479.75 g/mol
LogP14.89
Rot. Bonds3

About CID 160915096

CID 160915096 (PubChem CID 160915096) has the molecular formula C58H44Ir3N7O2S-3 and a molecular weight of 1479.75 g/mol.

Molecular Properties

Compound NameCID 160915096
PubChem CID160915096
Molecular FormulaC58H44Ir3N7O2S-3
Molecular Weight1479.75 g/mol
Exact Mass1481.22
IUPAC Name—
SMILESCC(C)c1ccccc1-c1c2c3ccoc3c3ccc[c-]c3c2nn1C.Cc1cc2c3ccc[c-]c3n3ncc(-c4c(C)cccc4C)c3c2o1.Cc1cc2c3ccc[c-]c3n3ncnc3c2s1.[Ir].[Ir].[Ir]
InChIInChI=1S/C23H19N2O.C22H17N2O.C13H8N3S.3Ir/c1-14(2)15-8-4-6-10-17(15)22-20-19-12-13-26-23(19)18-11-7-5-9-16(18)21(20)24-25(22)3;1-13-7-6-8-14(2)20(13)18-12-23-24-19-10-5-4-9-16(19)17-11-15(3)25-22(17)21(18)24;1-8-6-10-9-4-2-3-5-11(9)16-13(12(10)17-8)14-7-15-16;;;/h4-8,10-14H,1-3H3;4-9,11-12H,1-3H3;2-4,6-7H,1H3;;;/q3*-1;;;
InChIKeyMBVKJFCKDLHWIJ-UHFFFAOYSA-N
XLogP14.89
TPSA91.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001479.75
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 160915096?
The IUPAC name of CID 160915096 (CID 160915096) is not available.
What is the SMILES notation for CID 160915096?
The canonical SMILES for CID 160915096 is CC(C)c1ccccc1-c1c2c3ccoc3c3ccc[c-]c3c2nn1C.Cc1cc2c3ccc[c-]c3n3ncc(-c4c(C)cccc4C)c3c2o1.Cc1cc2c3ccc[c-]c3n3ncnc3c2s1.[Ir].[Ir].[Ir].
What is the InChIKey of CID 160915096?
The InChIKey is MBVKJFCKDLHWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N2O.C22H17N2O.C13H8N3S.3Ir/c1-14(2)15-8-4-6-10-17(15)22-20-19-12-13-26-23(19)18-11-7-5-9-16(18)21(20)24-25(22)3;1-13-7-6-8-14(2)20(13)18-12-23-24-19-10-5-4-9-16(19)17-11-15(3)25-22(17)21(18)24;1-8-6-10-9-4-2-3-5-11(9)16-13(12(10)17-8)14-7-15-16;;;/h4-8,10-14H,1-3H3;4-9,11-12H,1-3H3;2-4,6-7H,1H3;;;/q3*-1;;;.
What are the key properties of CID 160915096?
CID 160915096 has a molecular weight of 1479.75 g/mol, XLogP of 14.89, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160915096 is sourced from PubChem (CID 160915096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).