CID 177109827

C40H36IrN2OSi2-2 — CID 177109827

IUPAC—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccnc(-c2[c-]ccc3c2oc2cc4c(cc23)[Si](C)(C)c2ccccc2-4)c1.[Ir]
InChIInChI=1S/C26H20NOSi.C14H16NSi.Ir/c1-16-11-12-27-22(13-16)19-9-6-8-18-20-15-25-21(14-23(20)28-26(18)19)17-7-4-5-10-24(17)29(25,2)3;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-8,10-15H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyIFETUMSLUBGTFC-UHFFFAOYSA-N
MW809.13 g/mol
LogP8.65
Rot. Bonds3

About CID 177109827

CID 177109827 (PubChem CID 177109827) has the molecular formula C40H36IrN2OSi2-2 and a molecular weight of 809.13 g/mol.

Molecular Properties

Compound NameCID 177109827
PubChem CID177109827
Molecular FormulaC40H36IrN2OSi2-2
Molecular Weight809.13 g/mol
Exact Mass809.20
IUPAC Name—
SMILESC[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccnc(-c2[c-]ccc3c2oc2cc4c(cc23)[Si](C)(C)c2ccccc2-4)c1.[Ir]
InChIInChI=1S/C26H20NOSi.C14H16NSi.Ir/c1-16-11-12-27-22(13-16)19-9-6-8-18-20-15-25-21(14-23(20)28-26(18)19)17-7-4-5-10-24(17)29(25,2)3;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-8,10-15H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyIFETUMSLUBGTFC-UHFFFAOYSA-N
XLogP8.65
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.13
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

CID 177109830
CID 177109830
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[6-(4-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-2-yl]silane
CID 155608842
CID 177109850
CID 177109850
4-benzyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162708620
2-[7-(3,5-dimethylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pentan-3-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575248
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 155608840
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
CID 164798098
2-(7-benzyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 162708739
iridium;2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578500
iridium;4-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166574116
iridium;4-methyl-5-phenyl-2-(8-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578810
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575719

Frequently Asked Questions

What is the IUPAC name of CID 177109827?
The IUPAC name of CID 177109827 (CID 177109827) is not available.
What is the SMILES notation for CID 177109827?
The canonical SMILES for CID 177109827 is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.Cc1ccnc(-c2[c-]ccc3c2oc2cc4c(cc23)[Si](C)(C)c2ccccc2-4)c1.[Ir].
What is the InChIKey of CID 177109827?
The InChIKey is IFETUMSLUBGTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20NOSi.C14H16NSi.Ir/c1-16-11-12-27-22(13-16)19-9-6-8-18-20-15-25-21(14-23(20)28-26(18)19)17-7-4-5-10-24(17)29(25,2)3;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h4-8,10-15H,1-3H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 177109827?
CID 177109827 has a molecular weight of 809.13 g/mol, XLogP of 8.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177109827 is sourced from PubChem (CID 177109827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).