CID 169301419

C52H51FIrN2OSi-2 — CID 169301419

IUPAC—
SMILESCC1(C)c2cc(F)c[c-]c2-c2ncc([Si](C)(C)C)cc2C1(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C1([2H])CCCCC1.[Ir]
InChIInChI=1S/C32H26NO.C20H25FNSi.Ir/c1-20-19-33-29(18-28(20)21-8-3-2-4-9-21)27-13-7-12-25-26-17-16-23-15-14-22-10-5-6-11-24(22)30(23)32(26)34-31(25)27;1-19(2)16-10-13(21)8-9-15(16)18-17(20(19,3)4)11-14(12-22-18)23(5,6)7;/h5-7,10-12,14-19,21H,2-4,8-9H2,1H3;8,10-12H,1-7H3;/q2*-1;/i1D3,21D;;
InChIKeyGUARMRRGRIMVDO-ZWLKRFJSSA-N
MW963.32 g/mol
LogP13.91
Rot. Bonds4

About CID 169301419

CID 169301419 (PubChem CID 169301419) has the molecular formula C52H51FIrN2OSi-2 and a molecular weight of 963.32 g/mol.

Molecular Properties

Compound NameCID 169301419
PubChem CID169301419
Molecular FormulaC52H51FIrN2OSi-2
Molecular Weight963.32 g/mol
Exact Mass963.36
IUPAC Name—
SMILESCC1(C)c2cc(F)c[c-]c2-c2ncc([Si](C)(C)C)cc2C1(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C1([2H])CCCCC1.[Ir]
InChIInChI=1S/C32H26NO.C20H25FNSi.Ir/c1-20-19-33-29(18-28(20)21-8-3-2-4-9-21)27-13-7-12-25-26-17-16-23-15-14-22-10-5-6-11-24(22)30(23)32(26)34-31(25)27;1-19(2)16-10-13(21)8-9-15(16)18-17(20(19,3)4)11-14(12-22-18)23(5,6)7;/h5-7,10-12,14-19,21H,2-4,8-9H2,1H3;8,10-12H,1-7H3;/q2*-1;/i1D3,21D;;
InChIKeyGUARMRRGRIMVDO-ZWLKRFJSSA-N
XLogP13.91
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.32
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

CID 169301276
CID 169301276
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-phenyl-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;8-fluoro-5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide;iridium
CID 169301465
4-(3-deuteriospiro[5.5]undecan-3-yl)-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 176846616
CID 162452827
CID 162452827
CID 176846644
CID 176846644
4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162454640
4-(1-deuterio-4,4-dimethylcyclohexyl)-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-5-yl]pyridine
CID 176846602
CID 162452652
CID 162452652
CID 162452568
CID 162452568
4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium
CID 162454512
CID 172542013
CID 172542013
4-(1-deuterio-2,2,6,6-tetramethylcyclohexyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium
CID 162454605

Frequently Asked Questions

What is the IUPAC name of CID 169301419?
The IUPAC name of CID 169301419 (CID 169301419) is not available.
What is the SMILES notation for CID 169301419?
The canonical SMILES for CID 169301419 is CC1(C)c2cc(F)c[c-]c2-c2ncc([Si](C)(C)C)cc2C1(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)cc1C1([2H])CCCCC1.[Ir].
What is the InChIKey of CID 169301419?
The InChIKey is GUARMRRGRIMVDO-ZWLKRFJSSA-N. The full InChI is InChI=1S/C32H26NO.C20H25FNSi.Ir/c1-20-19-33-29(18-28(20)21-8-3-2-4-9-21)27-13-7-12-25-26-17-16-23-15-14-22-10-5-6-11-24(22)30(23)32(26)34-31(25)27;1-19(2)16-10-13(21)8-9-15(16)18-17(20(19,3)4)11-14(12-22-18)23(5,6)7;/h5-7,10-12,14-19,21H,2-4,8-9H2,1H3;8,10-12H,1-7H3;/q2*-1;/i1D3,21D;;.
What are the key properties of CID 169301419?
CID 169301419 has a molecular weight of 963.32 g/mol, XLogP of 13.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169301419 is sourced from PubChem (CID 169301419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).