CID 158301176

C208H138B5Ir5N23O-10 — CID 158301176

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1ccccc1
InChIInChI=1S/5C25H15BN3.C21H23N2.C17H10NO.C15H9N2.C15H11N2.C15H10N.5Ir/c5*1-4-12-20-17(9-1)18-10-3-7-15-23(18)28-25-19-11-2-6-14-22(19)27-29(25)24-16-8-5-13-21(24)26(20)28;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;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;;;;;/h5*1-15H;5-9,11-16H,1-4H3;1-7,9-11H;1-6,8-10H;1-7,9-12H;1-7,9-11H;;;;;/q10*-1;;;;;
InChIKeyLZBZTJVXYYEJNH-UHFFFAOYSA-N
MW3990.70 g/mol
LogP40.82
Rot. Bonds8

About CID 158301176

CID 158301176 (PubChem CID 158301176) has the molecular formula C208H138B5Ir5N23O-10 and a molecular weight of 3990.70 g/mol.

Molecular Properties

Compound NameCID 158301176
PubChem CID158301176
Molecular FormulaC208H138B5Ir5N23O-10
Molecular Weight3990.70 g/mol
Exact Mass3993.01
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1ccccc1
InChIInChI=1S/5C25H15BN3.C21H23N2.C17H10NO.C15H9N2.C15H11N2.C15H10N.5Ir/c5*1-4-12-20-17(9-1)18-10-3-7-15-23(18)28-25-19-11-2-6-14-22(19)27-29(25)24-16-8-5-13-21(24)26(20)28;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;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;;;;;/h5*1-15H;5-9,11-16H,1-4H3;1-7,9-11H;1-6,8-10H;1-7,9-12H;1-7,9-11H;;;;;/q10*-1;;;;;
InChIKeyLZBZTJVXYYEJNH-UHFFFAOYSA-N
XLogP40.82
TPSA197.16 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003990.70
LogP ≤ 540.82
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'}

Analyze CID 158301176 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 162274385
CID 162274385
CID 162273807
CID 162273807
CID 162275020
CID 162275020
CID 162299909
CID 162299909
CID 157433903
CID 157433903
CID 140637801
CID 140637801
2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;bis(2-(3H-dibenzothiophen-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);1-methyl-2-phenylimidazole
CID 158771200
CID 161076700
CID 161076700
CID 158857881
CID 158857881
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine
CID 166010889
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
CID 162273457
CID 162273457

Frequently Asked Questions

What is the IUPAC name of CID 158301176?
The IUPAC name of CID 158301176 (CID 158301176) is not available.
What is the SMILES notation for CID 158301176?
The canonical SMILES for CID 158301176 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1-n1nc3ccccc3c1N1B2c2ccccc2-c2ccccc21.[c-]1cccc2c1c1nccn1c1ccccc21.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccn1-c1ccccc1.
What is the InChIKey of CID 158301176?
The InChIKey is LZBZTJVXYYEJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/5C25H15BN3.C21H23N2.C17H10NO.C15H9N2.C15H11N2.C15H10N.5Ir/c5*1-4-12-20-17(9-1)18-10-3-7-15-23(18)28-25-19-11-2-6-14-22(19)27-29(25)24-16-8-5-13-21(24)26(20)28;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;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;;;;;/h5*1-15H;5-9,11-16H,1-4H3;1-7,9-11H;1-6,8-10H;1-7,9-12H;1-7,9-11H;;;;;/q10*-1;;;;;.
What are the key properties of CID 158301176?
CID 158301176 has a molecular weight of 3990.70 g/mol, XLogP of 40.82, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158301176 is sourced from PubChem (CID 158301176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).