CID 157140586

C140H142Ir4N12O4-4 — CID 157140586

IUPAC—
SMILESC=C/[C-]=C\C=C.CC(C)c1ccncc1.[2H]/C(C(=C)C([2H])([2H])[2H])=C(\[2H])C(=[N-])c1[c-]cccc1.[2H]/C(C=C)=C(\[2H])C(=[N-])c1[c-]ccc2c1oc1ccncc12.[2H]C(C)C.[2H]C1(c2ccc3c(n2)oc2c[c-]ccc23)CCCCC1.[2H]c1c(C([2H])(C)C)cnc(C2=CC=C(C)C[CH-]2)c1[2H].[2H]c1c(C2([2H])CCCCC2)cnc(C(=C)/[C-]=C\C(=C)C)c1[2H].[2H]c1cncc(C([2H])([2H])[2H])c1[2H].[2H]c1nc(-c2[c-]ccc3c2oc2ccnc(C4CCCCC4)c23)c([2H])c([2H])c1[2H].[2H]c1nc(-c2[c-]cccc3ccc(C)nc3oc2)c([2H])c([2H])c1[2H].[Ir+3].[Ir+3].[Ir].[Ir]
InChIInChI=1S/C22H19N2O.C18H22N.C17H13N2O.C17H16NO.C16H10N2O.C15H18N.C12H11N.C8H11N.C6H7N.C6H7.C3H8.4Ir/c1-2-7-15(8-3-1)21-20-17-10-6-9-16(18-11-4-5-13-23-18)22(17)25-19(20)12-14-24-21;1-14(2)9-10-15(3)18-12-11-17(13-19-18)16-7-5-4-6-8-16;1-13-9-10-14-6-2-3-7-15(12-20-17(14)19-13)16-8-4-5-11-18-16;1-2-6-12(7-3-1)15-11-10-14-13-8-4-5-9-16(13)19-17(14)18-15;1-2-3-7-14(17)12-6-4-5-11-13-10-18-9-8-15(13)19-16(11)12;1-11(2)14-8-9-15(16-10-14)13-6-4-12(3)5-7-13;1-10(2)8-9-12(13)11-6-4-3-5-7-11;1-7(2)8-3-5-9-6-4-8;1-6-3-2-4-7-5-6;1-3-5-6-4-2;1-3-2;;;;/h4-6,10-15H,1-3,7-8H2;9,11-13,16H,1,3-8H2,2H3;2-6,8-12H,1H3;4,8-12H,1-3,6-7H2;2-5,7-10H,1H2;4,6-11H,5H2,1-3H3;3-6,8-9H,1H2,2H3;3-7H,1-2H3;2-5H,1H3;3-5H,1-2H2;3H2,1-2H3;;;;/q4*-1;-2;-1;-2;;;-1;;;;2*+3/b;;6-2-,15-12+;;7-3-;;9-8-;;;;;;;;/i4D,5D,11D,13D;11D,12D,16D;4D,5D,8D,11D;12D;3D,7D;8D,9D,11D;2D3,8D,9D;;1D3,2D,3D;;3D;;;;
InChIKeyBSVQLTFBHIBVQE-UXFYDJLBSA-N
MW2853.79 g/mol
LogP37.64
Rot. Bonds21

About CID 157140586

CID 157140586 (PubChem CID 157140586) has the molecular formula C140H142Ir4N12O4-4 and a molecular weight of 2853.79 g/mol.

Molecular Properties

Compound NameCID 157140586
PubChem CID157140586
Molecular FormulaC140H142Ir4N12O4-4
Molecular Weight2853.79 g/mol
Exact Mass2855.16
IUPAC Name—
SMILESC=C/[C-]=C\C=C.CC(C)c1ccncc1.[2H]/C(C(=C)C([2H])([2H])[2H])=C(\[2H])C(=[N-])c1[c-]cccc1.[2H]/C(C=C)=C(\[2H])C(=[N-])c1[c-]ccc2c1oc1ccncc12.[2H]C(C)C.[2H]C1(c2ccc3c(n2)oc2c[c-]ccc23)CCCCC1.[2H]c1c(C([2H])(C)C)cnc(C2=CC=C(C)C[CH-]2)c1[2H].[2H]c1c(C2([2H])CCCCC2)cnc(C(=C)/[C-]=C\C(=C)C)c1[2H].[2H]c1cncc(C([2H])([2H])[2H])c1[2H].[2H]c1nc(-c2[c-]ccc3c2oc2ccnc(C4CCCCC4)c23)c([2H])c([2H])c1[2H].[2H]c1nc(-c2[c-]cccc3ccc(C)nc3oc2)c([2H])c([2H])c1[2H].[Ir+3].[Ir+3].[Ir].[Ir]
InChIInChI=1S/C22H19N2O.C18H22N.C17H13N2O.C17H16NO.C16H10N2O.C15H18N.C12H11N.C8H11N.C6H7N.C6H7.C3H8.4Ir/c1-2-7-15(8-3-1)21-20-17-10-6-9-16(18-11-4-5-13-23-18)22(17)25-19(20)12-14-24-21;1-14(2)9-10-15(3)18-12-11-17(13-19-18)16-7-5-4-6-8-16;1-13-9-10-14-6-2-3-7-15(12-20-17(14)19-13)16-8-4-5-11-18-16;1-2-6-12(7-3-1)15-11-10-14-13-8-4-5-9-16(13)19-17(14)18-15;1-2-3-7-14(17)12-6-4-5-11-13-10-18-9-8-15(13)19-16(11)12;1-11(2)14-8-9-15(16-10-14)13-6-4-12(3)5-7-13;1-10(2)8-9-12(13)11-6-4-3-5-7-11;1-7(2)8-3-5-9-6-4-8;1-6-3-2-4-7-5-6;1-3-5-6-4-2;1-3-2;;;;/h4-6,10-15H,1-3,7-8H2;9,11-13,16H,1,3-8H2,2H3;2-6,8-12H,1H3;4,8-12H,1-3,6-7H2;2-5,7-10H,1H2;4,6-11H,5H2,1-3H3;3-6,8-9H,1H2,2H3;3-7H,1-2H3;2-5H,1H3;3-5H,1-2H2;3H2,1-2H3;;;;/q4*-1;-2;-1;-2;;;-1;;;;2*+3/b;;6-2-,15-12+;;7-3-;;9-8-;;;;;;;;/i4D,5D,11D,13D;11D,12D,16D;4D,5D,8D,11D;12D;3D,7D;8D,9D,11D;2D3,8D,9D;;1D3,2D,3D;;3D;;;;
InChIKeyBSVQLTFBHIBVQE-UXFYDJLBSA-N
XLogP37.64
TPSA226.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002853.79
LogP ≤ 537.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

iridium;iridium(3+);methanol;2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-methyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate
CID 157068741
bis(iridium);methanol;4-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;4-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
CID 157070614
5-(deuteriomethyl)-2-phenylpyridine;bis(iridium);methanol;5-methyl-2-phenylpyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-5-(trideuteriomethyl)pyridine;8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;trifluoromethanesulfonic acid
CID 157156993
bis(iridium);methanol;5-methyl-2-phenylpyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;trifluoromethanesulfonic acid
CID 157156994
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(2-phenyl-5-propan-2-ylpyridine);trifluoromethanesulfonate
CID 157195204
iridium;iridium(3+);methanol;tris(2-phenylpyridine);2-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-propan-2-yldibenzofuran-4-yl)pyridine;trifluoromethanesulfonate
CID 157257079
bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate
CID 157314302
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(2-methyl-6-phenylpyridine);trifluoromethanesulfonate
CID 157329600
3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid
CID 157345933
ethanol;iridium;iridium(3+);methane;methanol;tetrakis(2-phenylpyridine);trifluoromethanesulfonic acid;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane;trimethyl-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-6-yl)-4-(2-methylpropyl)-3-pyridinyl]silane
CID 157408832
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;bis(iridium(3+));methanol;tetrakis(5-methyl-2-phenylpyridine);trifluoromethanesulfonate
CID 157423508
8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
CID 157436584

Frequently Asked Questions

What is the IUPAC name of CID 157140586?
The IUPAC name of CID 157140586 (CID 157140586) is not available.
What is the SMILES notation for CID 157140586?
The canonical SMILES for CID 157140586 is C=C/[C-]=C\C=C.CC(C)c1ccncc1.[2H]/C(C(=C)C([2H])([2H])[2H])=C(\[2H])C(=[N-])c1[c-]cccc1.[2H]/C(C=C)=C(\[2H])C(=[N-])c1[c-]ccc2c1oc1ccncc12.[2H]C(C)C.[2H]C1(c2ccc3c(n2)oc2c[c-]ccc23)CCCCC1.[2H]c1c(C([2H])(C)C)cnc(C2=CC=C(C)C[CH-]2)c1[2H].[2H]c1c(C2([2H])CCCCC2)cnc(C(=C)/[C-]=C\C(=C)C)c1[2H].[2H]c1cncc(C([2H])([2H])[2H])c1[2H].[2H]c1nc(-c2[c-]ccc3c2oc2ccnc(C4CCCCC4)c23)c([2H])c([2H])c1[2H].[2H]c1nc(-c2[c-]cccc3ccc(C)nc3oc2)c([2H])c([2H])c1[2H].[Ir+3].[Ir+3].[Ir].[Ir].
What is the InChIKey of CID 157140586?
The InChIKey is BSVQLTFBHIBVQE-UXFYDJLBSA-N. The full InChI is InChI=1S/C22H19N2O.C18H22N.C17H13N2O.C17H16NO.C16H10N2O.C15H18N.C12H11N.C8H11N.C6H7N.C6H7.C3H8.4Ir/c1-2-7-15(8-3-1)21-20-17-10-6-9-16(18-11-4-5-13-23-18)22(17)25-19(20)12-14-24-21;1-14(2)9-10-15(3)18-12-11-17(13-19-18)16-7-5-4-6-8-16;1-13-9-10-14-6-2-3-7-15(12-20-17(14)19-13)16-8-4-5-11-18-16;1-2-6-12(7-3-1)15-11-10-14-13-8-4-5-9-16(13)19-17(14)18-15;1-2-3-7-14(17)12-6-4-5-11-13-10-18-9-8-15(13)19-16(11)12;1-11(2)14-8-9-15(16-10-14)13-6-4-12(3)5-7-13;1-10(2)8-9-12(13)11-6-4-3-5-7-11;1-7(2)8-3-5-9-6-4-8;1-6-3-2-4-7-5-6;1-3-5-6-4-2;1-3-2;;;;/h4-6,10-15H,1-3,7-8H2;9,11-13,16H,1,3-8H2,2H3;2-6,8-12H,1H3;4,8-12H,1-3,6-7H2;2-5,7-10H,1H2;4,6-11H,5H2,1-3H3;3-6,8-9H,1H2,2H3;3-7H,1-2H3;2-5H,1H3;3-5H,1-2H2;3H2,1-2H3;;;;/q4*-1;-2;-1;-2;;;-1;;;;2*+3/b;;6-2-,15-12+;;7-3-;;9-8-;;;;;;;;/i4D,5D,11D,13D;11D,12D,16D;4D,5D,8D,11D;12D;3D,7D;8D,9D,11D;2D3,8D,9D;;1D3,2D,3D;;3D;;;;.
What are the key properties of CID 157140586?
CID 157140586 has a molecular weight of 2853.79 g/mol, XLogP of 37.64, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157140586 is sourced from PubChem (CID 157140586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).