CID 158978780

C98H65F3Ir4N12OS2-8 — CID 158978780

IUPAC—
SMILESC.FC(F)(F)c1cc[c-]c(N2[CH-]N(c3ccccc3)c3c(-c4ccccc4)ccnc32)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2cccc3c2oc2ccccc23)c2cccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2c1ncc1c2sc2ccccc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ncc3c(sc4ccccc43)c21
InChIInChI=1S/C25H16F3N3.C24H15N3O.2C24H15N3S.CH4.4Ir/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;2*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;;;;;/h1-12,14-17H;1-8,10-16H;1-9,11-16H;1-11,13-16H;1H4;;;;/q4*-2;;;;;
InChIKeyPOCMKNOFKYREKX-UHFFFAOYSA-N
MW2316.68 g/mol
LogP27.11
Rot. Bonds9

About CID 158978780

CID 158978780 (PubChem CID 158978780) has the molecular formula C98H65F3Ir4N12OS2-8 and a molecular weight of 2316.68 g/mol.

Molecular Properties

Compound NameCID 158978780
PubChem CID158978780
Molecular FormulaC98H65F3Ir4N12OS2-8
Molecular Weight2316.68 g/mol
Exact Mass2318.34
IUPAC Name—
SMILESC.FC(F)(F)c1cc[c-]c(N2[CH-]N(c3ccccc3)c3c(-c4ccccc4)ccnc32)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2cccc3c2oc2ccccc23)c2cccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2c1ncc1c2sc2ccccc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ncc3c(sc4ccccc43)c21
InChIInChI=1S/C25H16F3N3.C24H15N3O.2C24H15N3S.CH4.4Ir/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;2*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;;;;;/h1-12,14-17H;1-8,10-16H;1-9,11-16H;1-11,13-16H;1H4;;;;/q4*-2;;;;;
InChIKeyPOCMKNOFKYREKX-UHFFFAOYSA-N
XLogP27.11
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002316.68
LogP ≤ 527.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 158978780?
The IUPAC name of CID 158978780 (CID 158978780) is not available.
What is the SMILES notation for CID 158978780?
The canonical SMILES for CID 158978780 is C.FC(F)(F)c1cc[c-]c(N2[CH-]N(c3ccccc3)c3c(-c4ccccc4)ccnc32)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(c2cccc3c2oc2ccccc23)c2cccnc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2c1ncc1c2sc2ccccc21.[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ncc3c(sc4ccccc43)c21.
What is the InChIKey of CID 158978780?
The InChIKey is POCMKNOFKYREKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3.C24H15N3O.2C24H15N3S.CH4.4Ir/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;2*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;;;;;/h1-12,14-17H;1-8,10-16H;1-9,11-16H;1-11,13-16H;1H4;;;;/q4*-2;;;;;.
What are the key properties of CID 158978780?
CID 158978780 has a molecular weight of 2316.68 g/mol, XLogP of 27.11, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158978780 is sourced from PubChem (CID 158978780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).