CID 177109830

C37H28IrN2OSi-2 — CID 177109830

IUPAC—
SMILES[2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2oc2cc4c(cc23)[Si](C)(C)c2ccccc2-4)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H20NOSi.C11H8N.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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-15H,1-3H3;1-6,8-9H;/q2*-1;/i1D3;;
InChIKeyRCYPOMZZYVQANQ-GXXYEPOPSA-N
MW739.97 g/mol
LogP8.11
Rot. Bonds3

About CID 177109830

CID 177109830 (PubChem CID 177109830) has the molecular formula C37H28IrN2OSi-2 and a molecular weight of 739.97 g/mol.

Molecular Properties

Compound NameCID 177109830
PubChem CID177109830
Molecular FormulaC37H28IrN2OSi-2
Molecular Weight739.97 g/mol
Exact Mass740.18
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2oc2cc4c(cc23)[Si](C)(C)c2ccccc2-4)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H20NOSi.C11H8N.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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-15H,1-3H3;1-6,8-9H;/q2*-1;/i1D3;;
InChIKeyRCYPOMZZYVQANQ-GXXYEPOPSA-N
XLogP8.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.97
LogP ≤ 58.11
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 177109827
CID 177109827
CID 169040331
CID 169040331
CID 177109850
CID 177109850
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[6-(4-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-2-yl]silane
CID 155608842
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 155625049
iridium;4-methyl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166574116
iridium;4-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686775
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
tris(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 158275223
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
CID 164798098
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-(trideuteriomethyl)pyridine
CID 166576810
iridium;2-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 140825794

Frequently Asked Questions

What is the IUPAC name of CID 177109830?
The IUPAC name of CID 177109830 (CID 177109830) is not available.
What is the SMILES notation for CID 177109830?
The canonical SMILES for CID 177109830 is [2H]C([2H])([2H])c1ccnc(-c2[c-]ccc3c2oc2cc4c(cc23)[Si](C)(C)c2ccccc2-4)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 177109830?
The InChIKey is RCYPOMZZYVQANQ-GXXYEPOPSA-N. The full InChI is InChI=1S/C26H20NOSi.C11H8N.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;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-8,10-15H,1-3H3;1-6,8-9H;/q2*-1;/i1D3;;.
What are the key properties of CID 177109830?
CID 177109830 has a molecular weight of 739.97 g/mol, XLogP of 8.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177109830 is sourced from PubChem (CID 177109830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).