CID 158966292

C180H120Ir5N25 — CID 158966292

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cnc2c3cc4c(ccc5ccccc54)cc3c3cccnc3n12.[c-]1cnc2c3cc4cc5ccccc5cc4cc3c3cccnc3n12.[c-]1cnc2c3cc4ccc5ccccc5c4cc3c3cccnc3n12.[c-]1cnc2c3ccc4c5ccccc5ccc4c3c3cccnc3n12.[c-]1cnc2c3ccc4cc5ccccc5cc4c3c3cccnc3n12
InChIInChI=1S/5C22H12N3.5C14H12N2.5Ir/c1-2-5-15-14(4-1)7-8-17-16(15)9-10-19-20(17)18-6-3-11-23-21(18)25-13-12-24-22(19)25;1-2-5-15-13-19-16(12-14(15)4-1)7-8-18-20(19)17-6-3-9-23-21(17)25-11-10-24-22(18)25;1-2-5-16-14(4-1)7-8-15-12-20-19(13-18(15)16)17-6-3-9-23-21(17)25-11-10-24-22(20)25;1-2-5-16-14(4-1)7-8-15-12-19-17-6-3-9-23-21(17)25-11-10-24-22(25)20(19)13-18(15)16;1-2-5-15-11-17-13-20-19(12-16(17)10-14(15)4-1)18-6-3-7-23-21(18)25-9-8-24-22(20)25;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h1-12H;3*1-10,12-13H;1-8,10-13H;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3
InChIKeyFDAHTBUUDLXRFH-UHFFFAOYSA-N
MW3594.20 g/mol
LogP41.67
Rot. Bonds5

About CID 158966292

CID 158966292 (PubChem CID 158966292) has the molecular formula C180H120Ir5N25 and a molecular weight of 3594.20 g/mol.

Molecular Properties

Compound NameCID 158966292
PubChem CID158966292
Molecular FormulaC180H120Ir5N25
Molecular Weight3594.20 g/mol
Exact Mass3595.83
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cnc2c3cc4c(ccc5ccccc54)cc3c3cccnc3n12.[c-]1cnc2c3cc4cc5ccccc5cc4cc3c3cccnc3n12.[c-]1cnc2c3cc4ccc5ccccc5c4cc3c3cccnc3n12.[c-]1cnc2c3ccc4c5ccccc5ccc4c3c3cccnc3n12.[c-]1cnc2c3ccc4cc5ccccc5cc4c3c3cccnc3n12
InChIInChI=1S/5C22H12N3.5C14H12N2.5Ir/c1-2-5-15-14(4-1)7-8-17-16(15)9-10-19-20(17)18-6-3-11-23-21(18)25-13-12-24-22(19)25;1-2-5-15-13-19-16(12-14(15)4-1)7-8-18-20(19)17-6-3-9-23-21(17)25-11-10-24-22(18)25;1-2-5-16-14(4-1)7-8-15-12-20-19(13-18(15)16)17-6-3-9-23-21(17)25-11-10-24-22(20)25;1-2-5-16-14(4-1)7-8-15-12-19-17-6-3-9-23-21(17)25-11-10-24-22(25)20(19)13-18(15)16;1-2-5-15-11-17-13-20-19(12-16(17)10-14(15)4-1)18-6-3-7-23-21(18)25-9-8-24-22(20)25;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h1-12H;3*1-10,12-13H;1-8,10-13H;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3
InChIKeyFDAHTBUUDLXRFH-UHFFFAOYSA-N
XLogP41.67
TPSA183.35 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds5
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003594.20
LogP ≤ 541.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158966292?
The IUPAC name of CID 158966292 (CID 158966292) is not available.
What is the SMILES notation for CID 158966292?
The canonical SMILES for CID 158966292 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cnc2c3cc4c(ccc5ccccc54)cc3c3cccnc3n12.[c-]1cnc2c3cc4cc5ccccc5cc4cc3c3cccnc3n12.[c-]1cnc2c3cc4ccc5ccccc5c4cc3c3cccnc3n12.[c-]1cnc2c3ccc4c5ccccc5ccc4c3c3cccnc3n12.[c-]1cnc2c3ccc4cc5ccccc5cc4c3c3cccnc3n12.
What is the InChIKey of CID 158966292?
The InChIKey is FDAHTBUUDLXRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H12N3.5C14H12N2.5Ir/c1-2-5-15-14(4-1)7-8-17-16(15)9-10-19-20(17)18-6-3-11-23-21(18)25-13-12-24-22(19)25;1-2-5-15-13-19-16(12-14(15)4-1)7-8-18-20(19)17-6-3-9-23-21(17)25-11-10-24-22(18)25;1-2-5-16-14(4-1)7-8-15-12-20-19(13-18(15)16)17-6-3-9-23-21(17)25-11-10-24-22(20)25;1-2-5-16-14(4-1)7-8-15-12-19-17-6-3-9-23-21(17)25-11-10-24-22(25)20(19)13-18(15)16;1-2-5-15-11-17-13-20-19(12-16(17)10-14(15)4-1)18-6-3-7-23-21(18)25-9-8-24-22(20)25;5*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;/h1-12H;3*1-10,12-13H;1-8,10-13H;5*2-7,9-11H,1H3;;;;;/q5*-1;5*-2;5*+3.
What are the key properties of CID 158966292?
CID 158966292 has a molecular weight of 3594.20 g/mol, XLogP of 41.67, 5 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158966292 is sourced from PubChem (CID 158966292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).