CID 162274385

C223H143B6Ir6N22O-10 — CID 162274385

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/6C23H14BN2.C17H10NO.C15H9N2.C15H11N2.C15H10N.C14H12N2.C9H7N2.6Ir/c6*1-4-11-19-16(8-1)17-9-3-6-13-21(17)26-22-14-7-15-25-23(22)18-10-2-5-12-20(18)24(19)26;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;;/h6*1-9,11-15H;1-7,9-11H;1-6,8-10H;1-7,9-12H;1-7,9-11H;2-7,9-11H,1H3;1-5,7-8H;;;;;;/q10*-1;-2;-1;;;;;;+3
InChIKeyGTLAAQOSZZOOJF-UHFFFAOYSA-N
MW4364.92 g/mol
LogP42.50
Rot. Bonds6

About CID 162274385

CID 162274385 (PubChem CID 162274385) has the molecular formula C223H143B6Ir6N22O-10 and a molecular weight of 4364.92 g/mol.

Molecular Properties

Compound NameCID 162274385
PubChem CID162274385
Molecular FormulaC223H143B6Ir6N22O-10
Molecular Weight4364.92 g/mol
Exact Mass4368.02
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/6C23H14BN2.C17H10NO.C15H9N2.C15H11N2.C15H10N.C14H12N2.C9H7N2.6Ir/c6*1-4-11-19-16(8-1)17-9-3-6-13-21(17)26-22-14-7-15-25-23(22)18-10-2-5-12-20(18)24(19)26;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;;/h6*1-9,11-15H;1-7,9-11H;1-6,8-10H;1-7,9-12H;1-7,9-11H;2-7,9-11H,1H3;1-5,7-8H;;;;;;/q10*-1;-2;-1;;;;;;+3
InChIKeyGTLAAQOSZZOOJF-UHFFFAOYSA-N
XLogP42.50
TPSA195.12 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds6
Heavy Atoms258
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004364.92
LogP ≤ 542.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162274385?
The IUPAC name of CID 162274385 (CID 162274385) is not available.
What is the SMILES notation for CID 162274385?
The canonical SMILES for CID 162274385 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-c1ncccc1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1ccccc1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of CID 162274385?
The InChIKey is GTLAAQOSZZOOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/6C23H14BN2.C17H10NO.C15H9N2.C15H11N2.C15H10N.C14H12N2.C9H7N2.6Ir/c6*1-4-11-19-16(8-1)17-9-3-6-13-21(17)26-22-14-7-15-25-23(22)18-10-2-5-12-20(18)24(19)26;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-2-7-13-11(5-1)12-6-3-4-8-14(12)17-10-9-16-15(13)17;1-3-7-13(8-4-1)15-16-11-12-17(15)14-9-5-2-6-10-14;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;1-2-5-9(6-3-1)11-8-4-7-10-11;;;;;;/h6*1-9,11-15H;1-7,9-11H;1-6,8-10H;1-7,9-12H;1-7,9-11H;2-7,9-11H,1H3;1-5,7-8H;;;;;;/q10*-1;-2;-1;;;;;;+3.
What are the key properties of CID 162274385?
CID 162274385 has a molecular weight of 4364.92 g/mol, XLogP of 42.50, 6 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162274385 is sourced from PubChem (CID 162274385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).