CID 176823422

C58H50IrN4OSi-2 — CID 176823422

IUPAC—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)nc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C44H34N3O.C14H16NSi.Ir/c1-26(2)34-23-30(28-13-6-5-7-14-28)24-35(27(3)4)42(34)47-39-20-11-10-19-38(39)46-44(47)33-18-12-17-32-41-40(48-43(32)33)25-36-31-16-9-8-15-29(31)21-22-37(36)45-41;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-17,19-27H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyWDLVUCHOTQQUNK-UHFFFAOYSA-N
MW1039.37 g/mol
LogP15.10
Rot. Bonds7

About CID 176823422

CID 176823422 (PubChem CID 176823422) has the molecular formula C58H50IrN4OSi-2 and a molecular weight of 1039.37 g/mol.

Molecular Properties

Compound NameCID 176823422
PubChem CID176823422
Molecular FormulaC58H50IrN4OSi-2
Molecular Weight1039.37 g/mol
Exact Mass1039.34
IUPAC Name—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)nc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C44H34N3O.C14H16NSi.Ir/c1-26(2)34-23-30(28-13-6-5-7-14-28)24-35(27(3)4)42(34)47-39-20-11-10-19-38(39)46-44(47)33-18-12-17-32-41-40(48-43(32)33)25-36-31-16-9-8-15-29(31)21-22-37(36)45-41;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-17,19-27H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyWDLVUCHOTQQUNK-UHFFFAOYSA-N
XLogP15.10
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.37
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658093
iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 171052103
CID 172542951
CID 172542951
CID 171461615
CID 171461615
CID 171461561
CID 171461561
CID 176823471
CID 176823471
CID 171461742
CID 171461742
CID 176823802
CID 176823802
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
CID 176823381
CID 176823381
CID 176823160
CID 176823160

Frequently Asked Questions

What is the IUPAC name of CID 176823422?
The IUPAC name of CID 176823422 (CID 176823422) is not available.
What is the SMILES notation for CID 176823422?
The canonical SMILES for CID 176823422 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)nc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of CID 176823422?
The InChIKey is WDLVUCHOTQQUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N3O.C14H16NSi.Ir/c1-26(2)34-23-30(28-13-6-5-7-14-28)24-35(27(3)4)42(34)47-39-20-11-10-19-38(39)46-44(47)33-18-12-17-32-41-40(48-43(32)33)25-36-31-16-9-8-15-29(31)21-22-37(36)45-41;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h5-17,19-27H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 176823422?
CID 176823422 has a molecular weight of 1039.37 g/mol, XLogP of 15.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176823422 is sourced from PubChem (CID 176823422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).