CID 162201605

C188H119Ir5N27+ — CID 162201605

IUPAC—
SMILESCN1C=C2c3ccccc3-c3ccc[c-][n+]3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1c2ccccc2c2c3c4ccccc4cnc3c3cccnc3n12.[c-]1c2ccccc2c2c3cnc4ccccc4c3c3cccnc3n12.[c-]1c2ccccc2c2c3nc4ccccc4cc3c3cccnc3n12.[c-]1c2ccccc2c2c3nc4ccccc4nc3c3cccnc3n12.[c-]1c2ccccc2c2c3ncc4ccccc4c3c3cccnc3n12
InChIInChI=1S/4C22H12N3.C21H11N4.4C16H12N2.C15H12N3.5Ir/c1-3-8-16-15(7-1)13-25-21(16)20-18(17-9-5-11-23-22(17)25)12-14-6-2-4-10-19(14)24-20;1-3-8-16-14(6-1)12-24-20-18-10-5-11-23-22(18)25-13-15-7-2-4-9-17(15)21(25)19(16)20;1-3-8-16-14(6-1)12-24-20-19(16)18-10-5-11-23-22(18)25-13-15-7-2-4-9-17(15)21(20)25;1-2-7-15-14(6-1)13-25-21(15)18-12-24-19-10-4-3-8-16(19)20(18)17-9-5-11-23-22(17)25;1-2-7-14-13(6-1)12-25-20(14)19-18(15-8-5-11-22-21(15)25)23-16-9-3-4-10-17(16)24-19;4*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;1-16-10-15-13-7-3-2-6-12(13)14-8-4-5-9-17(14)18(15)11-16;;;;;/h4*1-12H;1-11H;5*2-8,10-11H,1H3;;;;;/q5*-1;4*-2;-1;5*+3
InChIKeyXEBJPFIULWGINK-UHFFFAOYSA-N
MW3717.29 g/mol
LogP40.20
Rot. Bonds

About CID 162201605

CID 162201605 (PubChem CID 162201605) has the molecular formula C188H119Ir5N27+ and a molecular weight of 3717.29 g/mol.

Molecular Properties

Compound NameCID 162201605
PubChem CID162201605
Molecular FormulaC188H119Ir5N27+
Molecular Weight3717.29 g/mol
Exact Mass3718.83
IUPAC Name—
SMILESCN1C=C2c3ccccc3-c3ccc[c-][n+]3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1c2ccccc2c2c3c4ccccc4cnc3c3cccnc3n12.[c-]1c2ccccc2c2c3cnc4ccccc4c3c3cccnc3n12.[c-]1c2ccccc2c2c3nc4ccccc4cc3c3cccnc3n12.[c-]1c2ccccc2c2c3nc4ccccc4nc3c3cccnc3n12.[c-]1c2ccccc2c2c3ncc4ccccc4c3c3cccnc3n12
InChIInChI=1S/4C22H12N3.C21H11N4.4C16H12N2.C15H12N3.5Ir/c1-3-8-16-15(7-1)13-25-21(16)20-18(17-9-5-11-23-22(17)25)12-14-6-2-4-10-19(14)24-20;1-3-8-16-14(6-1)12-24-20-18-10-5-11-23-22(18)25-13-15-7-2-4-9-17(15)21(25)19(16)20;1-3-8-16-14(6-1)12-24-20-19(16)18-10-5-11-23-22(18)25-13-15-7-2-4-9-17(15)21(20)25;1-2-7-15-14(6-1)13-25-21(15)18-12-24-19-10-4-3-8-16(19)20(18)17-9-5-11-23-22(17)25;1-2-7-14-13(6-1)12-25-20(14)19-18(15-8-5-11-22-21(15)25)23-16-9-3-4-10-17(16)24-19;4*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;1-16-10-15-13-7-3-2-6-12(13)14-8-4-5-9-17(14)18(15)11-16;;;;;/h4*1-12H;1-11H;5*2-8,10-11H,1H3;;;;;/q5*-1;4*-2;-1;5*+3
InChIKeyXEBJPFIULWGINK-UHFFFAOYSA-N
XLogP40.20
TPSA200.12 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003717.29
LogP ≤ 540.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162201605?
The IUPAC name of CID 162201605 (CID 162201605) is not available.
What is the SMILES notation for CID 162201605?
The canonical SMILES for CID 162201605 is CN1C=C2c3ccccc3-c3ccc[c-][n+]3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1c2ccccc2c2c3c4ccccc4cnc3c3cccnc3n12.[c-]1c2ccccc2c2c3cnc4ccccc4c3c3cccnc3n12.[c-]1c2ccccc2c2c3nc4ccccc4cc3c3cccnc3n12.[c-]1c2ccccc2c2c3nc4ccccc4nc3c3cccnc3n12.[c-]1c2ccccc2c2c3ncc4ccccc4c3c3cccnc3n12.
What is the InChIKey of CID 162201605?
The InChIKey is XEBJPFIULWGINK-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H12N3.C21H11N4.4C16H12N2.C15H12N3.5Ir/c1-3-8-16-15(7-1)13-25-21(16)20-18(17-9-5-11-23-22(17)25)12-14-6-2-4-10-19(14)24-20;1-3-8-16-14(6-1)12-24-20-18-10-5-11-23-22(18)25-13-15-7-2-4-9-17(15)21(25)19(16)20;1-3-8-16-14(6-1)12-24-20-19(16)18-10-5-11-23-22(18)25-13-15-7-2-4-9-17(15)21(20)25;1-2-7-15-14(6-1)13-25-21(15)18-12-24-19-10-4-3-8-16(19)20(18)17-9-5-11-23-22(17)25;1-2-7-14-13(6-1)12-25-20(14)19-18(15-8-5-11-22-21(15)25)23-16-9-3-4-10-17(16)24-19;4*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;1-16-10-15-13-7-3-2-6-12(13)14-8-4-5-9-17(14)18(15)11-16;;;;;/h4*1-12H;1-11H;5*2-8,10-11H,1H3;;;;;/q5*-1;4*-2;-1;5*+3.
What are the key properties of CID 162201605?
CID 162201605 has a molecular weight of 3717.29 g/mol, XLogP of 40.20, 0 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162201605 is sourced from PubChem (CID 162201605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).