CID 176623932

C45H42GeIrN2O-2 — CID 176623932

IUPAC—
SMILESC[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc(C([2H])([2H])C(C)(C)C)c1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C31H26NO.C14H16GeN.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-10,12-16,18H,17H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,17D2,18D;;
InChIKeyQJUWTGIPOWQVID-UVENRRRMSA-N
MW897.71 g/mol
LogP11.74
Rot. Bonds5

About CID 176623932

CID 176623932 (PubChem CID 176623932) has the molecular formula C45H42GeIrN2O-2 and a molecular weight of 897.71 g/mol.

Molecular Properties

Compound NameCID 176623932
PubChem CID176623932
Molecular FormulaC45H42GeIrN2O-2
Molecular Weight897.71 g/mol
Exact Mass899.25
IUPAC Name—
SMILESC[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc(C([2H])([2H])C(C)(C)C)c1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C31H26NO.C14H16GeN.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-10,12-16,18H,17H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,17D2,18D;;
InChIKeyQJUWTGIPOWQVID-UVENRRRMSA-N
XLogP11.74
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.71
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176623969
CID 176623969
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730805
CID 153490160
CID 153490160
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
CID 176623920
CID 176623920
CID 176583983
CID 176583983
CID 176814932
CID 176814932
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4,5-bis(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730776
CID 159547235
CID 159547235
CID 169040331
CID 169040331
CID 176583832
CID 176583832

Frequently Asked Questions

What is the IUPAC name of CID 176623932?
The IUPAC name of CID 176623932 (CID 176623932) is not available.
What is the SMILES notation for CID 176623932?
The canonical SMILES for CID 176623932 is C[Ge](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc(C([2H])([2H])C(C)(C)C)c1C([2H])([2H])[2H].[Ir].
What is the InChIKey of CID 176623932?
The InChIKey is QJUWTGIPOWQVID-UVENRRRMSA-N. The full InChI is InChI=1S/C31H26NO.C14H16GeN.Ir/c1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h5-10,12-16,18H,17H2,1-4H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,17D2,18D;;.
What are the key properties of CID 176623932?
CID 176623932 has a molecular weight of 897.71 g/mol, XLogP of 11.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176623932 is sourced from PubChem (CID 176623932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).