CID 162103608

C93H67Ir5N8O2-5 — CID 162103608

IUPAC—
SMILESCC(=O)C=C(C)O.Cc1cc2ccccc2nc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C19H11N2.2C19H13N2.C16H12N.C15H10N.C5H8O2.5Ir/c1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;2*1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-12-11-14-9-5-6-10-15(14)17-16(12)13-7-3-2-4-8-13;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;;;;;/h1-8,10-12H;2*1-9,11-14H;2-7,9-11H,1H3;1-7,9-11H;3,6H,1-2H3;;;;;/q5*-1;;;;;;
InChIKeyDOMLINFYRJNXTD-UHFFFAOYSA-N
MW2289.70 g/mol
LogP22.32
Rot. Bonds7

About CID 162103608

CID 162103608 (PubChem CID 162103608) has the molecular formula C93H67Ir5N8O2-5 and a molecular weight of 2289.70 g/mol.

Molecular Properties

Compound NameCID 162103608
PubChem CID162103608
Molecular FormulaC93H67Ir5N8O2-5
Molecular Weight2289.70 g/mol
Exact Mass2292.36
IUPAC Name—
SMILESCC(=O)C=C(C)O.Cc1cc2ccccc2nc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C19H11N2.2C19H13N2.C16H12N.C15H10N.C5H8O2.5Ir/c1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;2*1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-12-11-14-9-5-6-10-15(14)17-16(12)13-7-3-2-4-8-13;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;;;;;/h1-8,10-12H;2*1-9,11-14H;2-7,9-11H,1H3;1-7,9-11H;3,6H,1-2H3;;;;;/q5*-1;;;;;;
InChIKeyDOMLINFYRJNXTD-UHFFFAOYSA-N
XLogP22.32
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002289.70
LogP ≤ 522.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-methyl-2-phenylquinoline;1-phenylisoquinoline;bis(2-phenyl-1-phenyl-2H-benzimidazol-3-ide);2-phenylquinoline
CID 159851490
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 158857908
3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(4-hydroxypent-3-en-2-one);tris(iridium);7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;3-methyl-2-phenylquinoline
CID 157361435
(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline
CID 156674454
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
CID 157124313
CID 157124313
iridium;1-phenyl-2-phenylbenzimidazole;pyridine-2-carboxylic acid
CID 20826166
CID 161414158
CID 161414158
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-(3-methylquinolin-2-yl)benzene-5-id-1-yl]silane
CID 59022052
(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline
CID 162506224
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590

Frequently Asked Questions

What is the IUPAC name of CID 162103608?
The IUPAC name of CID 162103608 (CID 162103608) is not available.
What is the SMILES notation for CID 162103608?
The canonical SMILES for CID 162103608 is CC(=O)C=C(C)O.Cc1cc2ccccc2nc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3ccccc3n1c1ccccc21.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 162103608?
The InChIKey is DOMLINFYRJNXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N2.2C19H13N2.C16H12N.C15H10N.C5H8O2.5Ir/c1-2-9-15-13(7-1)14-8-3-5-11-17(14)21-18-12-6-4-10-16(18)20-19(15)21;2*1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;1-12-11-14-9-5-6-10-15(14)17-16(12)13-7-3-2-4-8-13;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-4(6)3-5(2)7;;;;;/h1-8,10-12H;2*1-9,11-14H;2-7,9-11H,1H3;1-7,9-11H;3,6H,1-2H3;;;;;/q5*-1;;;;;;.
What are the key properties of CID 162103608?
CID 162103608 has a molecular weight of 2289.70 g/mol, XLogP of 22.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162103608 is sourced from PubChem (CID 162103608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).