CID 156658638

C60H53GeIrN3O-2 — CID 156658638

IUPAC—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4ccc5ccccc5c4cc23)nc2ccccc21.[2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[Ir]
InChIInChI=1S/C45H35N2O.C15H18GeN.Ir/c1-27(2)36-23-32(29-13-6-5-7-14-29)24-37(28(3)4)43(36)47-41-20-11-10-19-40(41)46-45(47)35-18-12-17-34-39-26-38-31(25-42(39)48-44(34)35)22-21-30-15-8-9-16-33(30)38;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h5-17,19-28H,1-4H3;5-8,10-11H,1-4H3;/q2*-1;/i;1D3;
InChIKeyJYNUVGREFVOJLT-ICMJTWPQSA-N
MW1099.95 g/mol
LogP16.01
Rot. Bonds8

About CID 156658638

CID 156658638 (PubChem CID 156658638) has the molecular formula C60H53GeIrN3O-2 and a molecular weight of 1099.95 g/mol.

Molecular Properties

Compound NameCID 156658638
PubChem CID156658638
Molecular FormulaC60H53GeIrN3O-2
Molecular Weight1099.95 g/mol
Exact Mass1101.32
IUPAC Name—
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4ccc5ccccc5c4cc23)nc2ccccc21.[2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[Ir]
InChIInChI=1S/C45H35N2O.C15H18GeN.Ir/c1-27(2)36-23-32(29-13-6-5-7-14-29)24-37(28(3)4)43(36)47-41-20-11-10-19-40(41)46-45(47)35-18-12-17-34-39-26-38-31(25-42(39)48-44(34)35)22-21-30-15-8-9-16-33(30)38;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h5-17,19-28H,1-4H3;5-8,10-11H,1-4H3;/q2*-1;/i;1D3;
InChIKeyJYNUVGREFVOJLT-ICMJTWPQSA-N
XLogP16.01
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.95
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 171461561
CID 171461561
CID 171461717
CID 171461717
iridium;3-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 166499378
4-(1,1-dideuterio-2-methylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170941221
CID 176817408
CID 176817408
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-pyridin-4-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole
CID 156658551
CID 172542951
CID 172542951
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 176583710
CID 176817375
CID 176817375
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 170941208
CID 176814788
CID 176814788
CID 171461615
CID 171461615

Frequently Asked Questions

What is the IUPAC name of CID 156658638?
The IUPAC name of CID 156658638 (CID 156658638) is not available.
What is the SMILES notation for CID 156658638?
The canonical SMILES for CID 156658638 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4ccc5ccccc5c4cc23)nc2ccccc21.[2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C.[Ir].
What is the InChIKey of CID 156658638?
The InChIKey is JYNUVGREFVOJLT-ICMJTWPQSA-N. The full InChI is InChI=1S/C45H35N2O.C15H18GeN.Ir/c1-27(2)36-23-32(29-13-6-5-7-14-29)24-37(28(3)4)43(36)47-41-20-11-10-19-40(41)46-45(47)35-18-12-17-34-39-26-38-31(25-42(39)48-44(34)35)22-21-30-15-8-9-16-33(30)38;1-12-10-15(13-8-6-5-7-9-13)17-11-14(12)16(2,3)4;/h5-17,19-28H,1-4H3;5-8,10-11H,1-4H3;/q2*-1;/i;1D3;.
What are the key properties of CID 156658638?
CID 156658638 has a molecular weight of 1099.95 g/mol, XLogP of 16.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156658638 is sourced from PubChem (CID 156658638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).