CID 163540865

C144H112Ir4N8O4-8 — CID 163540865

IUPAC—
SMILESCc1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4cccc5oc2c3c45)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4cccc5oc2c3c45)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4cccc5oc2c3c45)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4cccc5oc2c3c45)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/4C21H14NO.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c4*1-12-10-17(22-11-13(12)2)16-9-8-15-7-6-14-4-3-5-18-19(14)20(15)21(16)23-18;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h4*3-8,10-11H,1-2H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i4*1D3,2D3;1D3,11D2;;1D3,2D3;;;;;
InChIKeyGIXYGBKFUWPMGV-KHLHZBCDSA-N
MW2822.61 g/mol
LogP37.61
Rot. Bonds21

About CID 163540865

CID 163540865 (PubChem CID 163540865) has the molecular formula C144H112Ir4N8O4-8 and a molecular weight of 2822.61 g/mol.

Molecular Properties

Compound NameCID 163540865
PubChem CID163540865
Molecular FormulaC144H112Ir4N8O4-8
Molecular Weight2822.61 g/mol
Exact Mass2823.96
IUPAC Name—
SMILESCc1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4cccc5oc2c3c45)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4cccc5oc2c3c45)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4cccc5oc2c3c45)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4cccc5oc2c3c45)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1
InChIInChI=1S/4C21H14NO.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c4*1-12-10-17(22-11-13(12)2)16-9-8-15-7-6-14-4-3-5-18-19(14)20(15)21(16)23-18;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h4*3-8,10-11H,1-2H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i4*1D3,2D3;1D3,11D2;;1D3,2D3;;;;;
InChIKeyGIXYGBKFUWPMGV-KHLHZBCDSA-N
XLogP37.61
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002822.61
LogP ≤ 537.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of CID 163540865?
The IUPAC name of CID 163540865 (CID 163540865) is not available.
What is the SMILES notation for CID 163540865?
The canonical SMILES for CID 163540865 is Cc1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4cccc5oc2c3c45)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4cccc5oc2c3c45)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4cccc5oc2c3c45)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cc3ccc4cccc5oc2c3c45)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.
What is the InChIKey of CID 163540865?
The InChIKey is GIXYGBKFUWPMGV-KHLHZBCDSA-N. The full InChI is InChI=1S/4C21H14NO.C18H22N.C17H12N.C13H12N.C12H10N.4Ir/c4*1-12-10-17(22-11-13(12)2)16-9-8-15-7-6-14-4-3-5-18-19(14)20(15)21(16)23-18;1-13-6-8-15(9-7-13)17-10-14(2)16(12-19-17)11-18(3,4)5;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;;;;/h4*3-8,10-11H,1-2H3;6-8,10,12H,11H2,1-5H3;1-9,11-13H;3-6,8-9H,1-2H3;2-5,7-9H,1H3;;;;/q8*-1;;;;/i4*1D3,2D3;1D3,11D2;;1D3,2D3;;;;;.
What are the key properties of CID 163540865?
CID 163540865 has a molecular weight of 2822.61 g/mol, XLogP of 37.61, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163540865 is sourced from PubChem (CID 163540865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).