2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C53H52IrN4OSi-2 — CID 156658378

IUPAC2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)oc1c(-c3nc4ccnc(C)c4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]cc(C)c12.[Ir]
InChIInChI=1S/C39H36N3O.C14H16NSi.Ir/c1-22(2)31-20-28(27-11-9-8-10-12-27)21-32(23(3)4)37(31)42-36-26(7)40-18-17-33(36)41-39(42)30-16-14-25(6)35-29-15-13-24(5)19-34(29)43-38(30)35;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h8-15,17-23H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyFDFPYIOPVPSEAU-UHFFFAOYSA-N
MW981.33 g/mol
LogP13.72
Rot. Bonds7

About 2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 156658378) has the molecular formula C53H52IrN4OSi-2 and a molecular weight of 981.33 g/mol. Its IUPAC name is 2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

Compound Name2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
PubChem CID156658378
Molecular FormulaC53H52IrN4OSi-2
Molecular Weight981.33 g/mol
Exact Mass981.36
IUPAC Name2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)oc1c(-c3nc4ccnc(C)c4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]cc(C)c12.[Ir]
InChIInChI=1S/C39H36N3O.C14H16NSi.Ir/c1-22(2)31-20-28(27-11-9-8-10-12-27)21-32(23(3)4)37(31)42-36-26(7)40-18-17-33(36)41-39(42)30-16-14-25(6)35-29-15-13-24(5)19-34(29)43-38(30)35;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h8-15,17-23H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyFDFPYIOPVPSEAU-UHFFFAOYSA-N
XLogP13.72
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.33
LogP ≤ 513.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The IUPAC name of 2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 156658378) is 2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.
What is the SMILES notation for 2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The canonical SMILES for 2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)oc1c(-c3nc4ccnc(C)c4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]cc(C)c12.[Ir].
What is the InChIKey of 2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
The InChIKey is FDFPYIOPVPSEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N3O.C14H16NSi.Ir/c1-22(2)31-20-28(27-11-9-8-10-12-27)21-32(23(3)4)37(31)42-36-26(7)40-18-17-33(36)41-39(42)30-16-14-25(6)35-29-15-13-24(5)19-34(29)43-38(30)35;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h8-15,17-23H,1-7H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?
2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 981.33 g/mol, XLogP of 13.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 156658378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).