CID 169040327

C49H48IrN2O+ — CID 169040327

IUPAC—
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(C)C)c[n+]2[CH2-])c([CH2-])c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C([2H])([2H])C(C)(C)C.[Ir+3]
InChIInChI=1S/C31H26NO.C18H22N.Ir/c1-19-18-32-27(16-22(19)17-31(2,3)4)26-11-7-10-24-25-15-14-21-13-12-20-8-5-6-9-23(20)28(21)30(25)33-29(24)26;1-13-7-9-16(14(2)11-13)17-10-8-15(12-19(17)6)18(3,4)5;/h5-10,12-16,18H,17H2,1-4H3;7-12H,2,6H2,1,3-5H3;/q2*-1;+3/i1D3,17D2;1D3;
InChIKeyZDKZKUCJXSYYBQ-PZLCDTMQSA-N
MW881.20 g/mol
LogP12.72
Rot. Bonds5

About CID 169040327

CID 169040327 (PubChem CID 169040327) has the molecular formula C49H48IrN2O+ and a molecular weight of 881.20 g/mol.

Molecular Properties

Compound NameCID 169040327
PubChem CID169040327
Molecular FormulaC49H48IrN2O+
Molecular Weight881.20 g/mol
Exact Mass881.39
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(C)C)c[n+]2[CH2-])c([CH2-])c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C([2H])([2H])C(C)(C)C.[Ir+3]
InChIInChI=1S/C31H26NO.C18H22N.Ir/c1-19-18-32-27(16-22(19)17-31(2,3)4)26-11-7-10-24-25-15-14-21-13-12-20-8-5-6-9-23(20)28(21)30(25)33-29(24)26;1-13-7-9-16(14(2)11-13)17-10-8-15(12-19(17)6)18(3,4)5;/h5-10,12-16,18H,17H2,1-4H3;7-12H,2,6H2,1,3-5H3;/q2*-1;+3/i1D3,17D2;1D3;
InChIKeyZDKZKUCJXSYYBQ-PZLCDTMQSA-N
XLogP12.72
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.20
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 169040312
CID 169040312
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
CID 162452766
CID 162452766
CID 172542013
CID 172542013
CID 166044009
CID 166044009
4-(deuteriomethyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 162454588
CID 162452568
CID 162452568
CID 153490160
CID 153490160
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol
CID 176588672
CID 162452652
CID 162452652
CID 159547235
CID 159547235
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156624458

Frequently Asked Questions

What is the IUPAC name of CID 169040327?
The IUPAC name of CID 169040327 (CID 169040327) is not available.
What is the SMILES notation for CID 169040327?
The canonical SMILES for CID 169040327 is [2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(C)C)c[n+]2[CH2-])c([CH2-])c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C([2H])([2H])C(C)(C)C.[Ir+3].
What is the InChIKey of CID 169040327?
The InChIKey is ZDKZKUCJXSYYBQ-PZLCDTMQSA-N. The full InChI is InChI=1S/C31H26NO.C18H22N.Ir/c1-19-18-32-27(16-22(19)17-31(2,3)4)26-11-7-10-24-25-15-14-21-13-12-20-8-5-6-9-23(20)28(21)30(25)33-29(24)26;1-13-7-9-16(14(2)11-13)17-10-8-15(12-19(17)6)18(3,4)5;/h5-10,12-16,18H,17H2,1-4H3;7-12H,2,6H2,1,3-5H3;/q2*-1;+3/i1D3,17D2;1D3;.
What are the key properties of CID 169040327?
CID 169040327 has a molecular weight of 881.20 g/mol, XLogP of 12.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169040327 is sourced from PubChem (CID 169040327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).