CID 172542951

C71H77IrN3OSi2-2 — CID 172542951

IUPAC—
SMILESCC(C)C[Si](CC(C)C)(CC(C)C)c1ccc(-c2cc(C(C)C)c(-n3c(-c4[c-]ccc5c4oc4cc6c(ccc7ccccc76)cc45)nc4ccccc43)c(C(C)C)c2)cc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C57H61N2OSi.C14H16NSi.Ir/c1-35(2)32-61(33-36(3)4,34-37(5)6)44-26-24-40(25-27-44)43-29-48(38(7)8)55(49(30-43)39(9)10)59-53-21-14-13-20-52(53)58-57(59)47-19-15-18-46-51-28-42-23-22-41-16-11-12-17-45(41)50(42)31-54(51)60-56(46)47;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h11-18,20-31,35-39H,32-34H2,1-10H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyZYLISCJHEFDSDJ-UHFFFAOYSA-N
MW1236.81 g/mol
LogP19.33
Rot. Bonds14

About CID 172542951

CID 172542951 (PubChem CID 172542951) has the molecular formula C71H77IrN3OSi2-2 and a molecular weight of 1236.81 g/mol.

Molecular Properties

Compound NameCID 172542951
PubChem CID172542951
Molecular FormulaC71H77IrN3OSi2-2
Molecular Weight1236.81 g/mol
Exact Mass1236.52
IUPAC Name—
SMILESCC(C)C[Si](CC(C)C)(CC(C)C)c1ccc(-c2cc(C(C)C)c(-n3c(-c4[c-]ccc5c4oc4cc6c(ccc7ccccc76)cc45)nc4ccccc43)c(C(C)C)c2)cc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C57H61N2OSi.C14H16NSi.Ir/c1-35(2)32-61(33-36(3)4,34-37(5)6)44-26-24-40(25-27-44)43-29-48(38(7)8)55(49(30-43)39(9)10)59-53-21-14-13-20-52(53)58-57(59)47-19-15-18-46-51-28-42-23-22-41-16-11-12-17-45(41)50(42)31-54(51)60-56(46)47;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h11-18,20-31,35-39H,32-34H2,1-10H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyZYLISCJHEFDSDJ-UHFFFAOYSA-N
XLogP19.33
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.81
LogP ≤ 519.33
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 171461615
CID 171461615
CID 171461561
CID 171461561
CID 171461742
CID 171461742
CID 176823422
CID 176823422
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 171461717
CID 171461717
CID 177102476
CID 177102476
CID 156658638
CID 156658638
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
1-[4-[4-(1,1-dimethylsilinan-4-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176802794
CID 176823802
CID 176823802

Frequently Asked Questions

What is the IUPAC name of CID 172542951?
The IUPAC name of CID 172542951 (CID 172542951) is not available.
What is the SMILES notation for CID 172542951?
The canonical SMILES for CID 172542951 is CC(C)C[Si](CC(C)C)(CC(C)C)c1ccc(-c2cc(C(C)C)c(-n3c(-c4[c-]ccc5c4oc4cc6c(ccc7ccccc76)cc45)nc4ccccc43)c(C(C)C)c2)cc1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of CID 172542951?
The InChIKey is ZYLISCJHEFDSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61N2OSi.C14H16NSi.Ir/c1-35(2)32-61(33-36(3)4,34-37(5)6)44-26-24-40(25-27-44)43-29-48(38(7)8)55(49(30-43)39(9)10)59-53-21-14-13-20-52(53)58-57(59)47-19-15-18-46-51-28-42-23-22-41-16-11-12-17-45(41)50(42)31-54(51)60-56(46)47;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h11-18,20-31,35-39H,32-34H2,1-10H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 172542951?
CID 172542951 has a molecular weight of 1236.81 g/mol, XLogP of 19.33, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172542951 is sourced from PubChem (CID 172542951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).