CID 176624392

C61H53IrN3O-2 — CID 176624392

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1ccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c2c1.[Ir]
InChIInChI=1S/C46H37N2O.C15H16N.Ir/c1-27(2)37-24-33(30-12-7-6-8-13-30)25-38(28(3)4)44(37)48-42-22-29(5)18-21-41(42)47-46(48)36-17-11-16-35-40-23-32-20-19-31-14-9-10-15-34(31)39(32)26-43(40)49-45(35)36;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-16,18-28H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyDBRLZTGHDVIWAJ-YLSPSJLGSA-N
MW1039.35 g/mol
LogP16.76
Rot. Bonds7

About CID 176624392

CID 176624392 (PubChem CID 176624392) has the molecular formula C61H53IrN3O-2 and a molecular weight of 1039.35 g/mol.

Molecular Properties

Compound NameCID 176624392
PubChem CID176624392
Molecular FormulaC61H53IrN3O-2
Molecular Weight1039.35 g/mol
Exact Mass1039.40
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1ccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c2c1.[Ir]
InChIInChI=1S/C46H37N2O.C15H16N.Ir/c1-27(2)37-24-33(30-12-7-6-8-13-30)25-38(28(3)4)44(37)48-42-22-29(5)18-21-41(42)47-46(48)36-17-11-16-35-40-23-32-20-19-31-14-9-10-15-34(31)39(32)26-43(40)49-45(35)36;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-16,18-28H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyDBRLZTGHDVIWAJ-YLSPSJLGSA-N
XLogP16.76
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.35
LogP ≤ 516.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

CID 171461717
CID 171461717
CID 176817338
CID 176817338
CID 176817408
CID 176817408
CID 177303184
CID 177303184
CID 176624390
CID 176624390
CID 171461561
CID 171461561
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-f][1,3]benzoxazol-7-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752075
CID 176817330
CID 176817330
CID 176814788
CID 176814788
CID 176624428
CID 176624428
CID 176817375
CID 176817375
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

Frequently Asked Questions

What is the IUPAC name of CID 176624392?
The IUPAC name of CID 176624392 (CID 176624392) is not available.
What is the SMILES notation for CID 176624392?
The canonical SMILES for CID 176624392 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1ccc2nc(-c3[c-]ccc4c3oc3cc5c(ccc6ccccc65)cc34)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c2c1.[Ir].
What is the InChIKey of CID 176624392?
The InChIKey is DBRLZTGHDVIWAJ-YLSPSJLGSA-N. The full InChI is InChI=1S/C46H37N2O.C15H16N.Ir/c1-27(2)37-24-33(30-12-7-6-8-13-30)25-38(28(3)4)44(37)48-42-22-29(5)18-21-41(42)47-46(48)36-17-11-16-35-40-23-32-20-19-31-14-9-10-15-34(31)39(32)26-43(40)49-45(35)36;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-16,18-28H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176624392?
CID 176624392 has a molecular weight of 1039.35 g/mol, XLogP of 16.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176624392 is sourced from PubChem (CID 176624392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).