CID 159709118

C139H140Ir4N12O4-10 — CID 159709118

IUPAC—
SMILESCC(C)C1C=CN=C(c2[c-]cccc2)C1.[2H]/C(C=C)=C(\[2H])C=[N-].[2H]/C=C([2H])\C([2H])=C(\[2H])C(=[N-])c1[c-]ccc2c1oc1nc(C)ccc12.[2H]C(C)C.[2H]c1c(C([2H])(C)C)cnc(-c2[c-]cccc3cnccc3oc2)c1[2H].[2H]c1c(C([2H])([2H])[2H])cnc(C2=CC=CC[CH-]2)c1[2H].[2H]c1c(C([2H])([2H])[2H])cnc(C2=c3oc4nc(C5([2H])CCCCC5)ccc4c3=CC[CH-]2)c1[2H].[2H]c1c(C2([2H])CCCCC2)cnc(C(=C)/[C-]=C\C(=C)C)c1[2H].[2H]c1nc(-c2[c-]ccc3c2oc2ccnc(C4CCCCC4)c23)c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1
InChIInChI=1S/C23H23N2O.C22H19N2O.C19H17N2O.C18H22N.C17H12N2O.C14H16N.C12H12N.C6H5.C5H6N.C3H8.4Ir/c1-15-10-12-21(24-14-15)19-9-5-8-17-18-11-13-20(16-6-3-2-4-7-16)25-23(18)26-22(17)19;1-2-7-15(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)15-7-8-18(21-12-15)17-6-4-3-5-16-11-20-10-9-19(16)22-13-17;1-14(2)9-10-15(3)18-12-11-17(13-19-18)16-7-5-4-6-8-16;1-3-4-8-15(18)14-7-5-6-12-13-10-9-11(2)19-17(13)20-16(12)14;1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-4-6-5-3-1;1-2-3-4-5-6;1-3-2;;;;/h8-14,16H,2-7H2,1H3;4-6,10-15H,1-3,7-8H2;3-5,7-14H,1-2H3;9,11-13,16H,1,3-8H2,2H3;3-6,8-10H,1H2,2H3;3-6,8-9,11,13H,10H2,1-2H3;2-3,5-9H,4H2,1H3;1-5H;2-5H,1H2;3H2,1-2H3;;;;/q4*-1;-2;4*-1;;;;;/b;;5-3-,17-13+;;8-4-;;;;4-3-;;;;;/i1D3,10D,12D,16D;4D,5D,11D,13D;7D,8D,14D;11D,12D,16D;1D,3D,4D,8D;;1D3,7D,8D;;3D,4D;3D;;;;/b;;m;;3-1-,8-4-;;;;m;;;;;
InChIKeyLEVZTKHIWUHUOG-MCLKOEQYSA-N
MW2839.77 g/mol
LogP34.93
Rot. Bonds20

About CID 159709118

CID 159709118 (PubChem CID 159709118) has the molecular formula C139H140Ir4N12O4-10 and a molecular weight of 2839.77 g/mol.

Molecular Properties

Compound NameCID 159709118
PubChem CID159709118
Molecular FormulaC139H140Ir4N12O4-10
Molecular Weight2839.77 g/mol
Exact Mass2841.14
IUPAC Name—
SMILESCC(C)C1C=CN=C(c2[c-]cccc2)C1.[2H]/C(C=C)=C(\[2H])C=[N-].[2H]/C=C([2H])\C([2H])=C(\[2H])C(=[N-])c1[c-]ccc2c1oc1nc(C)ccc12.[2H]C(C)C.[2H]c1c(C([2H])(C)C)cnc(-c2[c-]cccc3cnccc3oc2)c1[2H].[2H]c1c(C([2H])([2H])[2H])cnc(C2=CC=CC[CH-]2)c1[2H].[2H]c1c(C([2H])([2H])[2H])cnc(C2=c3oc4nc(C5([2H])CCCCC5)ccc4c3=CC[CH-]2)c1[2H].[2H]c1c(C2([2H])CCCCC2)cnc(C(=C)/[C-]=C\C(=C)C)c1[2H].[2H]c1nc(-c2[c-]ccc3c2oc2ccnc(C4CCCCC4)c23)c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1
InChIInChI=1S/C23H23N2O.C22H19N2O.C19H17N2O.C18H22N.C17H12N2O.C14H16N.C12H12N.C6H5.C5H6N.C3H8.4Ir/c1-15-10-12-21(24-14-15)19-9-5-8-17-18-11-13-20(16-6-3-2-4-7-16)25-23(18)26-22(17)19;1-2-7-15(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)15-7-8-18(21-12-15)17-6-4-3-5-16-11-20-10-9-19(16)22-13-17;1-14(2)9-10-15(3)18-12-11-17(13-19-18)16-7-5-4-6-8-16;1-3-4-8-15(18)14-7-5-6-12-13-10-9-11(2)19-17(13)20-16(12)14;1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-4-6-5-3-1;1-2-3-4-5-6;1-3-2;;;;/h8-14,16H,2-7H2,1H3;4-6,10-15H,1-3,7-8H2;3-5,7-14H,1-2H3;9,11-13,16H,1,3-8H2,2H3;3-6,8-10H,1H2,2H3;3-6,8-9,11,13H,10H2,1-2H3;2-3,5-9H,4H2,1H3;1-5H;2-5H,1H2;3H2,1-2H3;;;;/q4*-1;-2;4*-1;;;;;/b;;5-3-,17-13+;;8-4-;;;;4-3-;;;;;/i1D3,10D,12D,16D;4D,5D,11D,13D;7D,8D,14D;11D,12D,16D;1D,3D,4D,8D;;1D3,7D,8D;;3D,4D;3D;;;;/b;;m;;3-1-,8-4-;;;;m;;;;;
InChIKeyLEVZTKHIWUHUOG-MCLKOEQYSA-N
XLogP34.93
TPSA225.53 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002839.77
LogP ≤ 534.93
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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Frequently Asked Questions

What is the IUPAC name of CID 159709118?
The IUPAC name of CID 159709118 (CID 159709118) is not available.
What is the SMILES notation for CID 159709118?
The canonical SMILES for CID 159709118 is CC(C)C1C=CN=C(c2[c-]cccc2)C1.[2H]/C(C=C)=C(\[2H])C=[N-].[2H]/C=C([2H])\C([2H])=C(\[2H])C(=[N-])c1[c-]ccc2c1oc1nc(C)ccc12.[2H]C(C)C.[2H]c1c(C([2H])(C)C)cnc(-c2[c-]cccc3cnccc3oc2)c1[2H].[2H]c1c(C([2H])([2H])[2H])cnc(C2=CC=CC[CH-]2)c1[2H].[2H]c1c(C([2H])([2H])[2H])cnc(C2=c3oc4nc(C5([2H])CCCCC5)ccc4c3=CC[CH-]2)c1[2H].[2H]c1c(C2([2H])CCCCC2)cnc(C(=C)/[C-]=C\C(=C)C)c1[2H].[2H]c1nc(-c2[c-]ccc3c2oc2ccnc(C4CCCCC4)c23)c([2H])c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1.
What is the InChIKey of CID 159709118?
The InChIKey is LEVZTKHIWUHUOG-MCLKOEQYSA-N. The full InChI is InChI=1S/C23H23N2O.C22H19N2O.C19H17N2O.C18H22N.C17H12N2O.C14H16N.C12H12N.C6H5.C5H6N.C3H8.4Ir/c1-15-10-12-21(24-14-15)19-9-5-8-17-18-11-13-20(16-6-3-2-4-7-16)25-23(18)26-22(17)19;1-2-7-15(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)15-7-8-18(21-12-15)17-6-4-3-5-16-11-20-10-9-19(16)22-13-17;1-14(2)9-10-15(3)18-12-11-17(13-19-18)16-7-5-4-6-8-16;1-3-4-8-15(18)14-7-5-6-12-13-10-9-11(2)19-17(13)20-16(12)14;1-11(2)13-8-9-15-14(10-13)12-6-4-3-5-7-12;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-4-6-5-3-1;1-2-3-4-5-6;1-3-2;;;;/h8-14,16H,2-7H2,1H3;4-6,10-15H,1-3,7-8H2;3-5,7-14H,1-2H3;9,11-13,16H,1,3-8H2,2H3;3-6,8-10H,1H2,2H3;3-6,8-9,11,13H,10H2,1-2H3;2-3,5-9H,4H2,1H3;1-5H;2-5H,1H2;3H2,1-2H3;;;;/q4*-1;-2;4*-1;;;;;/b;;5-3-,17-13+;;8-4-;;;;4-3-;;;;;/i1D3,10D,12D,16D;4D,5D,11D,13D;7D,8D,14D;11D,12D,16D;1D,3D,4D,8D;;1D3,7D,8D;;3D,4D;3D;;;;/b;;m;;3-1-,8-4-;;;;m;;;;;.
What are the key properties of CID 159709118?
CID 159709118 has a molecular weight of 2839.77 g/mol, XLogP of 34.93, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159709118 is sourced from PubChem (CID 159709118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).