CID 159849450

C86H62BBrF6Ir2N12O2-8 — CID 159849450

IUPAC—
SMILESBrc1cc[c-]c(N2[CH-]N(c3ccccc3)c3ccccc32)c1.FC(F)(F)c1ccccc1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3ccccc32)c1.O.O.[B]c1ccccc1C(F)(F)F.[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21
InChIInChI=1S/C26H17F3N2.C19H13BrN2.2C17H12N4.C7H4BF3.2Ir.2H2O/c27-26(28,29)23-14-5-4-13-22(23)19-9-8-12-21(17-19)31-18-30(20-10-2-1-3-11-20)24-15-6-7-16-25(24)31;20-15-7-6-10-17(13-15)22-14-21(16-8-2-1-3-9-16)18-11-4-5-12-19(18)22;2*1-3-7-14(8-4-1)20-13-21(15-9-5-2-6-10-15)17-16(20)18-11-12-19-17;8-6-4-2-1-3-5(6)7(9,10)11;;;;/h1-11,13-18H;1-9,11-14H;2*1-9,11-13H;1-4H;;;2*1H2/q4*-2;;;;;
InChIKeyRHWMLWIKNUZIMR-UHFFFAOYSA-N
MW1884.66 g/mol
LogP20.46
Rot. Bonds9

About CID 159849450

CID 159849450 (PubChem CID 159849450) has the molecular formula C86H62BBrF6Ir2N12O2-8 and a molecular weight of 1884.66 g/mol.

Molecular Properties

Compound NameCID 159849450
PubChem CID159849450
Molecular FormulaC86H62BBrF6Ir2N12O2-8
Molecular Weight1884.66 g/mol
Exact Mass1884.36
IUPAC Name—
SMILESBrc1cc[c-]c(N2[CH-]N(c3ccccc3)c3ccccc32)c1.FC(F)(F)c1ccccc1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3ccccc32)c1.O.O.[B]c1ccccc1C(F)(F)F.[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21
InChIInChI=1S/C26H17F3N2.C19H13BrN2.2C17H12N4.C7H4BF3.2Ir.2H2O/c27-26(28,29)23-14-5-4-13-22(23)19-9-8-12-21(17-19)31-18-30(20-10-2-1-3-11-20)24-15-6-7-16-25(24)31;20-15-7-6-10-17(13-15)22-14-21(16-8-2-1-3-9-16)18-11-4-5-12-19(18)22;2*1-3-7-14(8-4-1)20-13-21(15-9-5-2-6-10-15)17-16(20)18-11-12-19-17;8-6-4-2-1-3-5(6)7(9,10)11;;;;/h1-11,13-18H;1-9,11-14H;2*1-9,11-13H;1-4H;;;2*1H2/q4*-2;;;;;
InChIKeyRHWMLWIKNUZIMR-UHFFFAOYSA-N
XLogP20.46
TPSA140.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001884.66
LogP ≤ 520.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159849450?
The IUPAC name of CID 159849450 (CID 159849450) is not available.
What is the SMILES notation for CID 159849450?
The canonical SMILES for CID 159849450 is Brc1cc[c-]c(N2[CH-]N(c3ccccc3)c3ccccc32)c1.FC(F)(F)c1ccccc1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3ccccc32)c1.O.O.[B]c1ccccc1C(F)(F)F.[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nccnc21.
What is the InChIKey of CID 159849450?
The InChIKey is RHWMLWIKNUZIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2.C19H13BrN2.2C17H12N4.C7H4BF3.2Ir.2H2O/c27-26(28,29)23-14-5-4-13-22(23)19-9-8-12-21(17-19)31-18-30(20-10-2-1-3-11-20)24-15-6-7-16-25(24)31;20-15-7-6-10-17(13-15)22-14-21(16-8-2-1-3-9-16)18-11-4-5-12-19(18)22;2*1-3-7-14(8-4-1)20-13-21(15-9-5-2-6-10-15)17-16(20)18-11-12-19-17;8-6-4-2-1-3-5(6)7(9,10)11;;;;/h1-11,13-18H;1-9,11-14H;2*1-9,11-13H;1-4H;;;2*1H2/q4*-2;;;;;.
What are the key properties of CID 159849450?
CID 159849450 has a molecular weight of 1884.66 g/mol, XLogP of 20.46, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159849450 is sourced from PubChem (CID 159849450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).