1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine

C40H34IrN2O-2 — CID 140789975

IUPAC1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine
SMILESCC1(C)CCC(C)(C)c2cc3c(-c4[c-]cc5c(c4)oc4ccccc45)nccc3cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H26NO.C11H8N.Ir/c1-28(2)12-13-29(3,4)24-17-22-18(15-23(24)28)11-14-30-27(22)19-9-10-21-20-7-5-6-8-25(20)31-26(21)16-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-11,14-17H,12-13H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeySUBANPRPVBPOEO-UHFFFAOYSA-N
MW750.94 g/mol
LogP10.50
Rot. Bonds2

About 1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine

1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine (PubChem CID 140789975) has the molecular formula C40H34IrN2O-2 and a molecular weight of 750.94 g/mol. Its IUPAC name is 1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine.

Molecular Properties

Compound Name1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine
PubChem CID140789975
Molecular FormulaC40H34IrN2O-2
Molecular Weight750.94 g/mol
Exact Mass751.23
IUPAC Name1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine
SMILESCC1(C)CCC(C)(C)c2cc3c(-c4[c-]cc5c(c4)oc4ccccc45)nccc3cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H26NO.C11H8N.Ir/c1-28(2)12-13-29(3,4)24-17-22-18(15-23(24)28)11-14-30-27(22)19-9-10-21-20-7-5-6-8-25(20)31-26(21)16-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-11,14-17H,12-13H2,1-4H3;1-6,8-9H;/q2*-1;
InChIKeySUBANPRPVBPOEO-UHFFFAOYSA-N
XLogP10.50
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.94
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2H-dibenzofuran-2-id-3-yl)-7-(4,6-ditert-butyl-1,3,5-triazin-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
CID 176775895
iridium;3-methyl-2-phenylpyridine;3-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)-[1]benzofuro[3,2-c]pyridine
CID 140789886
2-(2H-dibenzofuran-2-id-3-yl)pyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine
CID 170925038
iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-spiro[4.5]decan-8-ylisoquinoline;2-phenylpyridine
CID 167337854
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
2-(3H-dibenzofuran-3-id-2-yl)-4-(1-phenylethyl)pyridine;iridium;2-phenylpyridine
CID 162707348
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
3-(3H-dibenzofuran-3-id-4-yl)-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176822649
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine
CID 164802889
5-tert-butyl-2-phenylpyridine;iridium;2-[7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine
CID 166051734
2-tert-butyl-5-(5,5,8,8-tetramethyl-6,7-dihydro-3H-naphthalen-3-id-2-yl)pyrazine;iridium;2-phenylpyridine
CID 140789863
iridium;2-phenylpyridine;5,5,7,7-tetramethyl-3-phenyl-6H-cyclopenta[c]pyridine
CID 140677107

Frequently Asked Questions

What is the IUPAC name of 1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine?
The IUPAC name of 1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine (CID 140789975) is 1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine.
What is the SMILES notation for 1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine?
The canonical SMILES for 1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine is CC1(C)CCC(C)(C)c2cc3c(-c4[c-]cc5c(c4)oc4ccccc45)nccc3cc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine?
The InChIKey is SUBANPRPVBPOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26NO.C11H8N.Ir/c1-28(2)12-13-29(3,4)24-17-22-18(15-23(24)28)11-14-30-27(22)19-9-10-21-20-7-5-6-8-25(20)31-26(21)16-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-11,14-17H,12-13H2,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of 1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine?
1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine has a molecular weight of 750.94 g/mol, XLogP of 10.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-dibenzofuran-2-id-3-yl)-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]isoquinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 140789975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).