CID 176823231

C60H52IrN4O-2 — CID 176823231

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3nc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C45H36N3O.C15H16N.Ir/c1-26(2)35-24-32(29-13-7-6-8-14-29)25-36(27(3)4)42(35)48-39-18-12-11-17-38(39)46-44(48)34-22-19-28(5)40-37-23-31-21-20-30-15-9-10-16-33(30)41(31)47-45(37)49-43(34)40;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-21,23-27H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyZUQIXAUDVJVYOY-YLSPSJLGSA-N
MW1040.34 g/mol
LogP16.16
Rot. Bonds7

About CID 176823231

CID 176823231 (PubChem CID 176823231) has the molecular formula C60H52IrN4O-2 and a molecular weight of 1040.34 g/mol.

Molecular Properties

Compound NameCID 176823231
PubChem CID176823231
Molecular FormulaC60H52IrN4O-2
Molecular Weight1040.34 g/mol
Exact Mass1040.40
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3nc4c(ccc5ccccc54)cc3c12.[Ir]
InChIInChI=1S/C45H36N3O.C15H16N.Ir/c1-26(2)35-24-32(29-13-7-6-8-14-29)25-36(27(3)4)42(35)48-39-18-12-11-17-38(39)46-44(48)34-22-19-28(5)40-37-23-31-21-20-30-15-9-10-16-33(30)41(31)47-45(37)49-43(34)40;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-21,23-27H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyZUQIXAUDVJVYOY-YLSPSJLGSA-N
XLogP16.16
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.34
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 176823191
CID 176823191
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole
CID 176724438
CID 176823412
CID 176823412
CID 176823065
CID 176823065
CID 176823381
CID 176823381
CID 177303184
CID 177303184
CID 176724428
CID 176724428
CID 171461717
CID 171461717
4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 176645788
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
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 170537727
CID 176624392
CID 176624392

Frequently Asked Questions

What is the IUPAC name of CID 176823231?
The IUPAC name of CID 176823231 (CID 176823231) is not available.
What is the SMILES notation for CID 176823231?
The canonical SMILES for CID 176823231 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2oc3nc4c(ccc5ccccc54)cc3c12.[Ir].
What is the InChIKey of CID 176823231?
The InChIKey is ZUQIXAUDVJVYOY-YLSPSJLGSA-N. The full InChI is InChI=1S/C45H36N3O.C15H16N.Ir/c1-26(2)35-24-32(29-13-7-6-8-14-29)25-36(27(3)4)42(35)48-39-18-12-11-17-38(39)46-44(48)34-22-19-28(5)40-37-23-31-21-20-30-15-9-10-16-33(30)41(31)47-45(37)49-43(34)40;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-21,23-27H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176823231?
CID 176823231 has a molecular weight of 1040.34 g/mol, XLogP of 16.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823231 is sourced from PubChem (CID 176823231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).