CID 176823573

C57H49IrN5O2-2 — CID 176823573

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1c2oc3c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)[c-]ccc3c2nc2oc3ccccc3c12.[Ir]
InChIInChI=1S/C43H34N3O2.C14H15N2.Ir/c1-24(2)32-22-28(27-14-7-6-8-15-27)23-33(25(3)4)39(32)46-35-20-11-10-19-34(35)44-42(46)31-18-13-17-30-38-40(48-41(30)31)26(5)37-29-16-9-12-21-36(29)47-43(37)45-38;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h6-17,19-25H,1-5H3;4-7,9-10H,1-3H3;/q2*-1;/i5D3;;
InChIKeyHQPADRVYWLAOME-YLSPSJLGSA-N
MW1031.29 g/mol
LogP15.15
Rot. Bonds7

About CID 176823573

CID 176823573 (PubChem CID 176823573) has the molecular formula C57H49IrN5O2-2 and a molecular weight of 1031.29 g/mol.

Molecular Properties

Compound NameCID 176823573
PubChem CID176823573
Molecular FormulaC57H49IrN5O2-2
Molecular Weight1031.29 g/mol
Exact Mass1031.37
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1c2oc3c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)[c-]ccc3c2nc2oc3ccccc3c12.[Ir]
InChIInChI=1S/C43H34N3O2.C14H15N2.Ir/c1-24(2)32-22-28(27-14-7-6-8-15-27)23-33(25(3)4)39(32)46-35-20-11-10-19-34(35)44-42(46)31-18-13-17-30-38-40(48-41(30)31)26(5)37-29-16-9-12-21-36(29)47-43(37)45-38;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h6-17,19-25H,1-5H3;4-7,9-10H,1-3H3;/q2*-1;/i5D3;;
InChIKeyHQPADRVYWLAOME-YLSPSJLGSA-N
XLogP15.15
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.29
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 176624397
CID 176624397
CID 176817504
CID 176817504
CID 176823471
CID 176823471
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176583831
CID 176823065
CID 176823065
CID 176624390
CID 176624390
CID 176817184
CID 176817184
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
CID 176624428
CID 176624428
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339169
CID 177303221
CID 177303221
iridium;2-(1-methyl-2-phenyl-8H-[1]benzofuro[4,5-b][1]benzofuran-8-id-9-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 168844914

Frequently Asked Questions

What is the IUPAC name of CID 176823573?
The IUPAC name of CID 176823573 (CID 176823573) is not available.
What is the SMILES notation for CID 176823573?
The canonical SMILES for CID 176823573 is CC(C)(C)c1ccnc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1c2oc3c(-c4nc5ccccc5n4-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)[c-]ccc3c2nc2oc3ccccc3c12.[Ir].
What is the InChIKey of CID 176823573?
The InChIKey is HQPADRVYWLAOME-YLSPSJLGSA-N. The full InChI is InChI=1S/C43H34N3O2.C14H15N2.Ir/c1-24(2)32-22-28(27-14-7-6-8-15-27)23-33(25(3)4)39(32)46-35-20-11-10-19-34(35)44-42(46)31-18-13-17-30-38-40(48-41(30)31)26(5)37-29-16-9-12-21-36(29)47-43(37)45-38;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h6-17,19-25H,1-5H3;4-7,9-10H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176823573?
CID 176823573 has a molecular weight of 1031.29 g/mol, XLogP of 15.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823573 is sourced from PubChem (CID 176823573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).