CID 166044002

C53H42IrN2O-2 — CID 166044002

IUPAC—
SMILES[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3cc5c6ccccc6c6ccccc6c5cc34)c2)cc1)C(C)(C)C.[2H]C([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])cc2)nc1.[Ir]
InChIInChI=1S/C40H30NO.C13H12N.Ir/c1-40(2,3)24-25-15-17-26(18-16-25)27-19-20-41-37(21-27)33-14-8-13-32-36-22-34-30-11-6-4-9-28(30)29-10-5-7-12-31(29)35(34)23-38(36)42-39(32)33;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-13,15-23H,24H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i24D2;1D3,2D2;
InChIKeyUINBEOGTBGTDGI-UUMBIMJSSA-N
MW922.19 g/mol
LogP14.33
Rot. Bonds6

About CID 166044002

CID 166044002 (PubChem CID 166044002) has the molecular formula C53H42IrN2O-2 and a molecular weight of 922.19 g/mol.

Molecular Properties

Compound NameCID 166044002
PubChem CID166044002
Molecular FormulaC53H42IrN2O-2
Molecular Weight922.19 g/mol
Exact Mass922.34
IUPAC Name—
SMILES[2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3cc5c6ccccc6c6ccccc6c5cc34)c2)cc1)C(C)(C)C.[2H]C([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])cc2)nc1.[Ir]
InChIInChI=1S/C40H30NO.C13H12N.Ir/c1-40(2,3)24-25-15-17-26(18-16-25)27-19-20-41-37(21-27)33-14-8-13-32-36-22-34-30-11-6-4-9-28(30)29-10-5-7-12-31(29)35(34)23-38(36)42-39(32)33;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-13,15-23H,24H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i24D2;1D3,2D2;
InChIKeyUINBEOGTBGTDGI-UUMBIMJSSA-N
XLogP14.33
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.19
LogP ≤ 514.33
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-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 166044015
CID 166044054
CID 166044054
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
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(3H-naphtho[2,3-b][1]benzofuran-3-id-2-yl)pyridine;5-(dideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 166043925
CID 166043896
CID 166043896
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503227
CID 166044009
CID 166044009
2-(3H-dibenzofuran-3-id-4-yl)-4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[3-[2-(trideuteriomethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 166502931
CID 166044115
CID 166044115
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 166502922
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[2-methanidyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 166502963
6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7H-dibenzofuran-7-ide-4-carbonitrile;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 166503332

Frequently Asked Questions

What is the IUPAC name of CID 166044002?
The IUPAC name of CID 166044002 (CID 166044002) is not available.
What is the SMILES notation for CID 166044002?
The canonical SMILES for CID 166044002 is [2H]C([2H])(c1ccc(-c2ccnc(-c3[c-]ccc4c3oc3cc5c6ccccc6c6ccccc6c5cc34)c2)cc1)C(C)(C)C.[2H]C([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])cc2)nc1.[Ir].
What is the InChIKey of CID 166044002?
The InChIKey is UINBEOGTBGTDGI-UUMBIMJSSA-N. The full InChI is InChI=1S/C40H30NO.C13H12N.Ir/c1-40(2,3)24-25-15-17-26(18-16-25)27-19-20-41-37(21-27)33-14-8-13-32-36-22-34-30-11-6-4-9-28(30)29-10-5-7-12-31(29)35(34)23-38(36)42-39(32)33;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-13,15-23H,24H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i24D2;1D3,2D2;.
What are the key properties of CID 166044002?
CID 166044002 has a molecular weight of 922.19 g/mol, XLogP of 14.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166044002 is sourced from PubChem (CID 166044002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).