CID 171461742

C65H54FIrN3OSi-2 — CID 171461742

IUPAC—
SMILESCC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
InChIInChI=1S/C51H39N2O.C14H15FNSi.Ir/c1-31(2)42-28-38(35-23-21-34(22-24-35)33-13-6-5-7-14-33)29-43(32(3)4)49(42)53-47-20-11-10-19-46(47)52-51(53)41-18-12-17-40-45-27-37-26-25-36-15-8-9-16-39(36)44(37)30-48(45)54-50(40)41;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h5-17,19-32H,1-4H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyJIZHNIMHZLIJDF-UHFFFAOYSA-N
MW1132.47 g/mol
LogP17.51
Rot. Bonds8

About CID 171461742

CID 171461742 (PubChem CID 171461742) has the molecular formula C65H54FIrN3OSi-2 and a molecular weight of 1132.47 g/mol.

Molecular Properties

Compound NameCID 171461742
PubChem CID171461742
Molecular FormulaC65H54FIrN3OSi-2
Molecular Weight1132.47 g/mol
Exact Mass1132.37
IUPAC Name—
SMILESCC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
InChIInChI=1S/C51H39N2O.C14H15FNSi.Ir/c1-31(2)42-28-38(35-23-21-34(22-24-35)33-13-6-5-7-14-33)29-43(32(3)4)49(42)53-47-20-11-10-19-46(47)52-51(53)41-18-12-17-40-45-27-37-26-25-36-15-8-9-16-39(36)44(37)30-48(45)54-50(40)41;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h5-17,19-32H,1-4H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyJIZHNIMHZLIJDF-UHFFFAOYSA-N
XLogP17.51
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.47
LogP ≤ 517.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

CID 171461647
CID 171461647
CID 171461706
CID 171461706
CID 172542951
CID 172542951
CID 171461615
CID 171461615
CID 171461561
CID 171461561
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170537757
CID 171461698
CID 171461698
CID 176817212
CID 176817212
iridium;3-methyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 156670277
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;trimethyl-[4-[4-[2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazol-1-yl]-3,5-di(propan-2-yl)phenyl]phenyl]silane
CID 170537702
CID 171461750
CID 171461750
CID 176823422
CID 176823422

Frequently Asked Questions

What is the IUPAC name of CID 171461742?
The IUPAC name of CID 171461742 (CID 171461742) is not available.
What is the SMILES notation for CID 171461742?
The canonical SMILES for CID 171461742 is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.C[Si](C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir].
What is the InChIKey of CID 171461742?
The InChIKey is JIZHNIMHZLIJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N2O.C14H15FNSi.Ir/c1-31(2)42-28-38(35-23-21-34(22-24-35)33-13-6-5-7-14-33)29-43(32(3)4)49(42)53-47-20-11-10-19-46(47)52-51(53)41-18-12-17-40-45-27-37-26-25-36-15-8-9-16-39(36)44(37)30-48(45)54-50(40)41;1-17(2,3)13-8-9-14(16-10-13)11-4-6-12(15)7-5-11;/h5-17,19-32H,1-4H3;4,6-10H,1-3H3;/q2*-1;.
What are the key properties of CID 171461742?
CID 171461742 has a molecular weight of 1132.47 g/mol, XLogP of 17.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171461742 is sourced from PubChem (CID 171461742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).