CID 160739422

C95H59F3Ir4N12O3S-8 — CID 160739422

IUPAC—
SMILESFC(F)(F)c1cc[c-]c(N2[CH-]N(c3ccccc3)c3c(-c4ccccc4)ccnc32)c1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2occc2cc1N1[CH-]N(c2ccc3occc3c2)c2ncccc21.[c-]1ccccc1N1[CH-]N(c2cccc3c2oc2ccccc23)c2cccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2c1ncc1c2sc2ccccc21
InChIInChI=1S/C25H16F3N3.C24H15N3O.C24H15N3S.C22H13N3O2.4Ir/c26-25(27,28)19-10-7-13-21(16-19)31-17-30(20-11-5-2-6-12-20)23-22(14-15-29-24(23)31)18-8-3-1-4-9-18;1-2-8-17(9-3-1)26-16-27(21-13-7-15-25-24(21)26)20-12-6-11-19-18-10-4-5-14-22(18)28-23(19)20;1-3-9-17(10-4-1)26-16-27(18-11-5-2-6-12-18)24-22(26)23-20(15-25-24)19-13-7-8-14-21(19)28-23;1-2-19-22(23-9-1)25(18-4-6-21-16(13-18)8-11-27-21)14-24(19)17-3-5-20-15(12-17)7-10-26-20;;;;/h1-12,14-17H;1-8,10-16H;1-11,13-16H;1-2,4-14H;;;;/q4*-2;;;;
InChIKeyIDAWTEHSPJJOTJ-UHFFFAOYSA-N
MW2274.53 g/mol
LogP25.60
Rot. Bonds9

About CID 160739422

CID 160739422 (PubChem CID 160739422) has the molecular formula C95H59F3Ir4N12O3S-8 and a molecular weight of 2274.53 g/mol.

Molecular Properties

Compound NameCID 160739422
PubChem CID160739422
Molecular FormulaC95H59F3Ir4N12O3S-8
Molecular Weight2274.53 g/mol
Exact Mass2276.31
IUPAC Name—
SMILESFC(F)(F)c1cc[c-]c(N2[CH-]N(c3ccccc3)c3c(-c4ccccc4)ccnc32)c1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2occc2cc1N1[CH-]N(c2ccc3occc3c2)c2ncccc21.[c-]1ccccc1N1[CH-]N(c2cccc3c2oc2ccccc23)c2cccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2c1ncc1c2sc2ccccc21
InChIInChI=1S/C25H16F3N3.C24H15N3O.C24H15N3S.C22H13N3O2.4Ir/c26-25(27,28)19-10-7-13-21(16-19)31-17-30(20-11-5-2-6-12-20)23-22(14-15-29-24(23)31)18-8-3-1-4-9-18;1-2-8-17(9-3-1)26-16-27(21-13-7-15-25-24(21)26)20-12-6-11-19-18-10-4-5-14-22(18)28-23(19)20;1-3-9-17(10-4-1)26-16-27(18-11-5-2-6-12-18)24-22(26)23-20(15-25-24)19-13-7-8-14-21(19)28-23;1-2-19-22(23-9-1)25(18-4-6-21-16(13-18)8-11-27-21)14-24(19)17-3-5-20-15(12-17)7-10-26-20;;;;/h1-12,14-17H;1-8,10-16H;1-11,13-16H;1-2,4-14H;;;;/q4*-2;;;;
InChIKeyIDAWTEHSPJJOTJ-UHFFFAOYSA-N
XLogP25.60
TPSA116.90 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002274.53
LogP ≤ 525.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 160739422?
The IUPAC name of CID 160739422 (CID 160739422) is not available.
What is the SMILES notation for CID 160739422?
The canonical SMILES for CID 160739422 is FC(F)(F)c1cc[c-]c(N2[CH-]N(c3ccccc3)c3c(-c4ccccc4)ccnc32)c1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2occc2cc1N1[CH-]N(c2ccc3occc3c2)c2ncccc21.[c-]1ccccc1N1[CH-]N(c2cccc3c2oc2ccccc23)c2cccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2c1ncc1c2sc2ccccc21.
What is the InChIKey of CID 160739422?
The InChIKey is IDAWTEHSPJJOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3.C24H15N3O.C24H15N3S.C22H13N3O2.4Ir/c26-25(27,28)19-10-7-13-21(16-19)31-17-30(20-11-5-2-6-12-20)23-22(14-15-29-24(23)31)18-8-3-1-4-9-18;1-2-8-17(9-3-1)26-16-27(21-13-7-15-25-24(21)26)20-12-6-11-19-18-10-4-5-14-22(18)28-23(19)20;1-3-9-17(10-4-1)26-16-27(18-11-5-2-6-12-18)24-22(26)23-20(15-25-24)19-13-7-8-14-21(19)28-23;1-2-19-22(23-9-1)25(18-4-6-21-16(13-18)8-11-27-21)14-24(19)17-3-5-20-15(12-17)7-10-26-20;;;;/h1-12,14-17H;1-8,10-16H;1-11,13-16H;1-2,4-14H;;;;/q4*-2;;;;.
What are the key properties of CID 160739422?
CID 160739422 has a molecular weight of 2274.53 g/mol, XLogP of 25.60, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160739422 is sourced from PubChem (CID 160739422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).