CID 162273807

C227H135B5Ir5N23O-8 — CID 162273807

IUPAC—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1ccccc1
InChIInChI=1S/5C31H17BN3.C17H10NO.C15H9N2.C15H11N2.C15H10N.C10H10N2.5Ir/c5*1-2-10-20-19(9-1)21-12-7-15-25-29(21)30-22(20)13-8-18-28(30)35-32(25)24-14-4-3-11-23(24)31-33-26-16-5-6-17-27(26)34(31)35;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;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;/h5*1-10,12-18H;1-7,9-11H;1-6,8-10H;1-7,9-12H;1-7,9-11H;2-5,7-9H,1H3;;;;;/q9*-1;-2;;;;;+3
InChIKeyUEKFSBLZIYXATG-UHFFFAOYSA-N
MW4215.88 g/mol
LogP45.07
Rot. Bonds5

About CID 162273807

CID 162273807 (PubChem CID 162273807) has the molecular formula C227H135B5Ir5N23O-8 and a molecular weight of 4215.88 g/mol.

Molecular Properties

Compound NameCID 162273807
PubChem CID162273807
Molecular FormulaC227H135B5Ir5N23O-8
Molecular Weight4215.88 g/mol
Exact Mass4217.99
IUPAC Name—
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1ccccc1
InChIInChI=1S/5C31H17BN3.C17H10NO.C15H9N2.C15H11N2.C15H10N.C10H10N2.5Ir/c5*1-2-10-20-19(9-1)21-12-7-15-25-29(21)30-22(20)13-8-18-28(30)35-32(25)24-14-4-3-11-23(24)31-33-26-16-5-6-17-27(26)34(31)35;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;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;/h5*1-10,12-18H;1-7,9-11H;1-6,8-10H;1-7,9-12H;1-7,9-11H;2-5,7-9H,1H3;;;;;/q9*-1;-2;;;;;+3
InChIKeyUEKFSBLZIYXATG-UHFFFAOYSA-N
XLogP45.07
TPSA185.82 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds5
Heavy Atoms261
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004215.88
LogP ≤ 545.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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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Related Compounds

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CID 157124313
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);tetrakis(1-methyl-2-phenylbenzimidazole)
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CID 158359208
tris(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;pentakis(iridium);tetrakis(2-phenyl-1-pyridin-4-ylbenzimidazole)
CID 158457746
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide
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2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
CID 59500229
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CID 167387978

Frequently Asked Questions

What is the IUPAC name of CID 162273807?
The IUPAC name of CID 162273807 (CID 162273807) is not available.
What is the SMILES notation for CID 162273807?
The canonical SMILES for CID 162273807 is CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1-c1nc3ccccc3n1N1B2c2cccc3c4ccccc4c4cccc1c4c23.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1ccccc1.
What is the InChIKey of CID 162273807?
The InChIKey is UEKFSBLZIYXATG-UHFFFAOYSA-N. The full InChI is InChI=1S/5C31H17BN3.C17H10NO.C15H9N2.C15H11N2.C15H10N.C10H10N2.5Ir/c5*1-2-10-20-19(9-1)21-12-7-15-25-29(21)30-22(20)13-8-18-28(30)35-32(25)24-14-4-3-11-23(24)31-33-26-16-5-6-17-27(26)34(31)35;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;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;;/h5*1-10,12-18H;1-7,9-11H;1-6,8-10H;1-7,9-12H;1-7,9-11H;2-5,7-9H,1H3;;;;;/q9*-1;-2;;;;;+3.
What are the key properties of CID 162273807?
CID 162273807 has a molecular weight of 4215.88 g/mol, XLogP of 45.07, 5 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162273807 is sourced from PubChem (CID 162273807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).