CID 169301276

C55H49FIrN2O-2 — CID 169301276

IUPAC—
SMILESCC1(C)c2cc(F)c[c-]c2-c2ncccc2C1(C)C.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)ncc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C38H32NO.C17H17FN.Ir/c1-23-19-25(21-38(3,4)5)13-17-28(23)33-20-34(39-22-24(33)2)32-12-8-11-30-31-18-16-27-15-14-26-9-6-7-10-29(26)35(27)37(31)40-36(30)32;1-16(2)13-6-5-9-19-15(13)12-8-7-11(18)10-14(12)17(16,3)4;/h6-11,13-20,22H,21H2,1-5H3;5-7,9-10H,1-4H3;/q2*-1;/i1D3,2D3,17D,21D2;;
InChIKeyJBGUBKMDJQTIPQ-YFIMXPIQSA-N
MW974.28 g/mol
LogP14.88
Rot. Bonds5

About CID 169301276

CID 169301276 (PubChem CID 169301276) has the molecular formula C55H49FIrN2O-2 and a molecular weight of 974.28 g/mol.

Molecular Properties

Compound NameCID 169301276
PubChem CID169301276
Molecular FormulaC55H49FIrN2O-2
Molecular Weight974.28 g/mol
Exact Mass974.40
IUPAC Name—
SMILESCC1(C)c2cc(F)c[c-]c2-c2ncccc2C1(C)C.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)ncc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C38H32NO.C17H17FN.Ir/c1-23-19-25(21-38(3,4)5)13-17-28(23)33-20-34(39-22-24(33)2)32-12-8-11-30-31-18-16-27-15-14-26-9-6-7-10-29(26)35(27)37(31)40-36(30)32;1-16(2)13-6-5-9-19-15(13)12-8-7-11(18)10-14(12)17(16,3)4;/h6-11,13-20,22H,21H2,1-5H3;5-7,9-10H,1-4H3;/q2*-1;/i1D3,2D3,17D,21D2;;
InChIKeyJBGUBKMDJQTIPQ-YFIMXPIQSA-N
XLogP14.88
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.28
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium
CID 169301471
4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)oxypyridine;iridium
CID 176754324
CID 169301419
CID 169301419
10-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-9H-naphtho[1,2-b][1]benzofuran-9-ide-2-carbonitrile;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium
CID 171051575
6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;10-fluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 169301460
CID 166044009
CID 166044009
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium
CID 169301369
CID 162452568
CID 162452568
CID 162452766
CID 162452766
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine
CID 162452873
6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 169301555

Frequently Asked Questions

What is the IUPAC name of CID 169301276?
The IUPAC name of CID 169301276 (CID 169301276) is not available.
What is the SMILES notation for CID 169301276?
The canonical SMILES for CID 169301276 is CC1(C)c2cc(F)c[c-]c2-c2ncccc2C1(C)C.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2c3ccc3ccc4ccccc4c32)ncc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of CID 169301276?
The InChIKey is JBGUBKMDJQTIPQ-YFIMXPIQSA-N. The full InChI is InChI=1S/C38H32NO.C17H17FN.Ir/c1-23-19-25(21-38(3,4)5)13-17-28(23)33-20-34(39-22-24(33)2)32-12-8-11-30-31-18-16-27-15-14-26-9-6-7-10-29(26)35(27)37(31)40-36(30)32;1-16(2)13-6-5-9-19-15(13)12-8-7-11(18)10-14(12)17(16,3)4;/h6-11,13-20,22H,21H2,1-5H3;5-7,9-10H,1-4H3;/q2*-1;/i1D3,2D3,17D,21D2;;.
What are the key properties of CID 169301276?
CID 169301276 has a molecular weight of 974.28 g/mol, XLogP of 14.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169301276 is sourced from PubChem (CID 169301276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).