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

C44H28IrN4O-2 — CID 176796444

IUPAC18-(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
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cn1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccc3c4cccc5c6ccccc6n(c54)c3c21.[Ir]
InChIInChI=1S/C32H18N3O.C12H10N.Ir/c1-34-30-25(33-32(34)24-13-7-12-23-19-9-3-5-15-27(19)36-31(23)24)17-16-22-21-11-6-10-20-18-8-2-4-14-26(18)35(28(20)21)29(22)30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-12,14-17H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyWIAJGIVOGPJRCO-UHFFFAOYSA-N
MW820.95 g/mol
LogP10.94
Rot. Bonds2

About 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

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 (PubChem CID 176796444) has the molecular formula C44H28IrN4O-2 and a molecular weight of 820.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-(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
PubChem CID176796444
Molecular FormulaC44H28IrN4O-2
Molecular Weight820.95 g/mol
Exact Mass821.19
IUPAC Name18-(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
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cn1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccc3c4cccc5c6ccccc6n(c54)c3c21.[Ir]
InChIInChI=1S/C32H18N3O.C12H10N.Ir/c1-34-30-25(33-32(34)24-13-7-12-23-19-9-3-5-15-27(19)36-31(23)24)17-16-22-21-11-6-10-20-18-8-2-4-14-26(18)35(28(20)21)29(22)30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-12,14-17H,1H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyWIAJGIVOGPJRCO-UHFFFAOYSA-N
XLogP10.94
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.95
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
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
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]quinoline;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 164825166
tris(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 158275223
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
CID 164797600
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156657608
CID 176723910
CID 176723910
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 155608840
2-(3H-dibenzofuran-3-id-4-yl)-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
CID 164826168
2-(3H-dibenzofuran-3-id-4-yl)-3-[2,6-di(propan-2-yl)phenyl]-4-methylimidazo[4,5-c]quinoline;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
CID 164825367
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);tetrakis(1-methyl-2-phenylbenzimidazole)
CID 161388661

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2[c-]cccc2)nc1.Cn1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccc3c4cccc5c6ccccc6n(c54)c3c21.[Ir].
What is the InChIKey of 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?
The InChIKey is WIAJGIVOGPJRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N3O.C12H10N.Ir/c1-34-30-25(33-32(34)24-13-7-12-23-19-9-3-5-15-27(19)36-31(23)24)17-16-22-21-11-6-10-20-18-8-2-4-14-26(18)35(28(20)21)29(22)30;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-12,14-17H,1H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 820.95 g/mol, XLogP of 10.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176796444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).