CID 169291860

C46H38IrN2O2Si-2 — CID 169291860

IUPAC—
SMILESCC(C)c1ccnc(-c2[c-]c3oc4ccccc4c3c3c2oc2cc(-c4ccccc4)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C32H22NO2.C14H16NSi.Ir/c1-19(2)21-14-15-33-26(16-21)25-18-29-30(23-10-6-7-11-27(23)34-29)31-24-13-12-22(17-28(24)35-32(25)31)20-8-4-3-5-9-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-17,19H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyYAAWDLAUPVLECT-UHFFFAOYSA-N
MW871.13 g/mol
LogP12.23
Rot. Bonds5

About CID 169291860

CID 169291860 (PubChem CID 169291860) has the molecular formula C46H38IrN2O2Si-2 and a molecular weight of 871.13 g/mol.

Molecular Properties

Compound NameCID 169291860
PubChem CID169291860
Molecular FormulaC46H38IrN2O2Si-2
Molecular Weight871.13 g/mol
Exact Mass871.23
IUPAC Name—
SMILESCC(C)c1ccnc(-c2[c-]c3oc4ccccc4c3c3c2oc2cc(-c4ccccc4)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C32H22NO2.C14H16NSi.Ir/c1-19(2)21-14-15-33-26(16-21)25-18-29-30(23-10-6-7-11-27(23)34-29)31-24-13-12-22(17-28(24)35-32(25)31)20-8-4-3-5-9-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-17,19H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyYAAWDLAUPVLECT-UHFFFAOYSA-N
XLogP12.23
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.13
LogP ≤ 512.23
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'}

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Related Compounds

iridium;2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578500
iridium;2-(7-phenyl-2H-dibenzofuran-2-id-3-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166573461
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575719
CID 169291867
CID 169291867
4-(2-deuteriopropan-2-yl)-2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575190
4-(2-deuteriopropan-2-yl)-2-(8-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578701
iridium;2-[1-(4-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-[6-(2-methylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169039318
iridium;2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576410
iridium;trimethyl-(6-phenyl-3-pyridinyl)silane;trimethyl-[8-(4-propan-2-yl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 164832475
2-[9-(4-fluorophenyl)-4H-dibenzofuran-4-id-3-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577103
CID 169291881
CID 169291881
iridium;trimethyl-[4-phenyl-6-(4-propan-2-yl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]germane;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 164832485

Frequently Asked Questions

What is the IUPAC name of CID 169291860?
The IUPAC name of CID 169291860 (CID 169291860) is not available.
What is the SMILES notation for CID 169291860?
The canonical SMILES for CID 169291860 is CC(C)c1ccnc(-c2[c-]c3oc4ccccc4c3c3c2oc2cc(-c4ccccc4)ccc23)c1.C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of CID 169291860?
The InChIKey is YAAWDLAUPVLECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22NO2.C14H16NSi.Ir/c1-19(2)21-14-15-33-26(16-21)25-18-29-30(23-10-6-7-11-27(23)34-29)31-24-13-12-22(17-28(24)35-32(25)31)20-8-4-3-5-9-20;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-17,19H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 169291860?
CID 169291860 has a molecular weight of 871.13 g/mol, XLogP of 12.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169291860 is sourced from PubChem (CID 169291860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).