iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene

C42H28IrN4-2 — CID 176796323

IUPACiridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cn1c(-c2[c-]cccc2)nc2ccc3c(ccc4c3c3cccc5c6ccccc6n4c53)c21.[Ir]
InChIInChI=1S/C30H18N3.C12H10N.Ir/c1-32-29-22-15-17-26-27(20(22)14-16-24(29)31-30(32)18-8-3-2-4-9-18)23-12-7-11-21-19-10-5-6-13-25(19)33(26)28(21)23;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-8,10-17H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyPWWWMIVWOJWGKV-UHFFFAOYSA-N
MW780.93 g/mol
LogP10.20
Rot. Bonds2

About iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene

iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene (PubChem CID 176796323) has the molecular formula C42H28IrN4-2 and a molecular weight of 780.93 g/mol. Its IUPAC name is iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene.

Molecular Properties

Compound Nameiridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene
PubChem CID176796323
Molecular FormulaC42H28IrN4-2
Molecular Weight780.93 g/mol
Exact Mass781.20
IUPAC Nameiridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cn1c(-c2[c-]cccc2)nc2ccc3c(ccc4c3c3cccc5c6ccccc6n4c53)c21.[Ir]
InChIInChI=1S/C30H18N3.C12H10N.Ir/c1-32-29-22-15-17-26-27(20(22)14-16-24(29)31-30(32)18-8-3-2-4-9-18)23-12-7-11-21-19-10-5-6-13-25(19)33(26)28(21)23;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-8,10-17H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyPWWWMIVWOJWGKV-UHFFFAOYSA-N
XLogP10.20
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.93
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene with MolForge

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Related Compounds

18-(3H-dibenzofuran-3-id-4-yl)-19-methyl-1,17,19-triazahexacyclo[10.9.1.02,7.08,22.013,21.016,20]docosa-2,4,6,8(22),9,11,13(21),14,16(20),17-decaene;iridium;5-methyl-2-phenylpyridine
CID 176796444
8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine
CID 176796365
1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;5-methyl-6-phenyl-5,7,15-triazaheptacyclo[13.10.1.02,14.03,11.04,8.016,21.022,26]hexacosa-1(25),2(14),3(11),4(8),6,9,12,16,18,20,22(26),23-dodecaene
CID 176796334
CID 164795970
CID 164795970
CID 164796091
CID 164796091
CID 164795810
CID 164795810
CID 162074991
CID 162074991
CID 164796295
CID 164796295
CID 164796203
CID 164796203
CID 164796105
CID 164796105
iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;6-methyl-7-phenyl-1,6,8-triazaheptacyclo[13.10.1.02,14.04,12.05,9.019,26.020,25]hexacosa-2(14),3,5(9),7,10,12,15,17,19(26),20,22,24-dodecaene
CID 176796362
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene?
The IUPAC name of iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene (CID 176796323) is iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene.
What is the SMILES notation for iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene?
The canonical SMILES for iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene is Cc1ccc(-c2[c-]cccc2)nc1.Cn1c(-c2[c-]cccc2)nc2ccc3c(ccc4c3c3cccc5c6ccccc6n4c53)c21.[Ir].
What is the InChIKey of iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene?
The InChIKey is PWWWMIVWOJWGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N3.C12H10N.Ir/c1-32-29-22-15-17-26-27(20(22)14-16-24(29)31-30(32)18-8-3-2-4-9-18)23-12-7-11-21-19-10-5-6-13-25(19)33(26)28(21)23;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-8,10-17H,1H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene?
iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene has a molecular weight of 780.93 g/mol, XLogP of 10.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-phenylpyridine;9-methyl-8-phenyl-7,9,15-triazaheptacyclo[13.10.1.02,14.03,11.06,10.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6(10),7,12,16,18,20,22(26),23-dodecaene is sourced from PubChem (CID 176796323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).