CID 162777263

C40H34IrN2OS-2 — CID 162777263

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3sc4cc5ccccc5c5oc2c3c45)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C23H14NOS.C17H20N.Ir/c1-12-9-17(24-11-13(12)2)16-7-8-18-20-21-19(26-18)10-14-5-3-4-6-15(14)22(21)25-23(16)20;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h3-6,8-11H,1-2H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3;1D3,11D2;
InChIKeyJZQLNYDJBPLJFN-QWSVJUNDSA-N
MW794.08 g/mol
LogP11.31
Rot. Bonds6

About CID 162777263

CID 162777263 (PubChem CID 162777263) has the molecular formula C40H34IrN2OS-2 and a molecular weight of 794.08 g/mol.

Molecular Properties

Compound NameCID 162777263
PubChem CID162777263
Molecular FormulaC40H34IrN2OS-2
Molecular Weight794.08 g/mol
Exact Mass794.27
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3sc4cc5ccccc5c5oc2c3c45)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C23H14NOS.C17H20N.Ir/c1-12-9-17(24-11-13(12)2)16-7-8-18-20-21-19(26-18)10-14-5-3-4-6-15(14)22(21)25-23(16)20;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h3-6,8-11H,1-2H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3;1D3,11D2;
InChIKeyJZQLNYDJBPLJFN-QWSVJUNDSA-N
XLogP11.31
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.08
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
CID 159547235
CID 159547235
tris(4-[4-(3-deuteriopentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine);5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 159079997
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane
CID 166043851
CID 162777281
CID 162777281
5-(1,1-dideuterio-2,2,3,3-tetramethylbutyl)-4-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153286219
CID 162452568
CID 162452568
CID 162452618
CID 162452618
CID 162777121
CID 162777121
CID 166044054
CID 166044054
4-[4-[4-(1-deuteriocyclopentyl)-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452923

Frequently Asked Questions

What is the IUPAC name of CID 162777263?
The IUPAC name of CID 162777263 (CID 162777263) is not available.
What is the SMILES notation for CID 162777263?
The canonical SMILES for CID 162777263 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3sc4cc5ccccc5c5oc2c3c45)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of CID 162777263?
The InChIKey is JZQLNYDJBPLJFN-QWSVJUNDSA-N. The full InChI is InChI=1S/C23H14NOS.C17H20N.Ir/c1-12-9-17(24-11-13(12)2)16-7-8-18-20-21-19(26-18)10-14-5-3-4-6-15(14)22(21)25-23(16)20;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h3-6,8-11H,1-2H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3;1D3,11D2;.
What are the key properties of CID 162777263?
CID 162777263 has a molecular weight of 794.08 g/mol, XLogP of 11.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162777263 is sourced from PubChem (CID 162777263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).