CID 162454734

C50H44IrN2O-2 — CID 162454734

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc2c3[c-]cccc3c3ccc4c5ccc(-c6c(C(C)C)cccc6C(C)C)cc5oc4c3c2c1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C37H32NO.C13H12N.Ir/c1-20(2)25-12-9-13-26(21(3)4)34(25)24-14-15-28-31-17-16-29-27-10-7-8-11-30(27)36-33(23(6)22(5)19-38-36)35(29)37(31)39-32(28)18-24;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h7-10,12-21H,1-6H3;3-6,8-9H,1-2H3;/q2*-1;/i5D3,6D3;1D3,2D3;
InChIKeyNWTXLTKNPMLTIX-FDBAHJKLSA-N
MW893.21 g/mol
LogP13.93
Rot. Bonds8

About CID 162454734

CID 162454734 (PubChem CID 162454734) has the molecular formula C50H44IrN2O-2 and a molecular weight of 893.21 g/mol.

Molecular Properties

Compound NameCID 162454734
PubChem CID162454734
Molecular FormulaC50H44IrN2O-2
Molecular Weight893.21 g/mol
Exact Mass893.38
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc2c3[c-]cccc3c3ccc4c5ccc(-c6c(C(C)C)cccc6C(C)C)cc5oc4c3c2c1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C37H32NO.C13H12N.Ir/c1-20(2)25-12-9-13-26(21(3)4)34(25)24-14-15-28-31-17-16-29-27-10-7-8-11-30(27)36-33(23(6)22(5)19-38-36)35(29)37(31)39-32(28)18-24;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h7-10,12-21H,1-6H3;3-6,8-9H,1-2H3;/q2*-1;/i5D3,6D3;1D3,2D3;
InChIKeyNWTXLTKNPMLTIX-FDBAHJKLSA-N
XLogP13.93
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.21
LogP ≤ 513.93
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

iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 171468468
CID 176753055
CID 176753055
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156621854
4-(2-deuteriopropan-2-yl)-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 166575600
CID 162083904
CID 162083904
2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 164827024
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
CID 166044115
CID 166044115
2,4-bis[4-phenyl-2,6-di(propan-2-yl)phenyl]-6-(6-pyridin-2-yl-7H-dibenzofuran-7-id-3-yl)-1,3,5-triazine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 169301807
CID 162454706
CID 162454706
4-(2-deuteriopropan-2-yl)-2-[7-[3-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166575328
iridium;4-propan-2-yl-2-[7-[4-(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 166576767

Frequently Asked Questions

What is the IUPAC name of CID 162454734?
The IUPAC name of CID 162454734 (CID 162454734) is not available.
What is the SMILES notation for CID 162454734?
The canonical SMILES for CID 162454734 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc2c3[c-]cccc3c3ccc4c5ccc(-c6c(C(C)C)cccc6C(C)C)cc5oc4c3c2c1C([2H])([2H])[2H].[Ir].
What is the InChIKey of CID 162454734?
The InChIKey is NWTXLTKNPMLTIX-FDBAHJKLSA-N. The full InChI is InChI=1S/C37H32NO.C13H12N.Ir/c1-20(2)25-12-9-13-26(21(3)4)34(25)24-14-15-28-31-17-16-29-27-10-7-8-11-30(27)36-33(23(6)22(5)19-38-36)35(29)37(31)39-32(28)18-24;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h7-10,12-21H,1-6H3;3-6,8-9H,1-2H3;/q2*-1;/i5D3,6D3;1D3,2D3;.
What are the key properties of CID 162454734?
CID 162454734 has a molecular weight of 893.21 g/mol, XLogP of 13.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162454734 is sourced from PubChem (CID 162454734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).