iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline

C45H32IrN2O-2 — CID 167354760

IUPACiridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline
SMILESCC(C)c1cc(-c2nc3ccccc3c3oc4ccccc4c23)[c-]c2ccccc12.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/C28H20NO.C17H12N.Ir/c1-17(2)23-16-19(15-18-9-3-4-10-20(18)23)27-26-22-12-6-8-14-25(22)30-28(26)21-11-5-7-13-24(21)29-27;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;/h3-14,16-17H,1-2H3;1-11,13H;/q2*-1;
InChIKeyLBXRYAQQEIMFBX-UHFFFAOYSA-N
MW808.98 g/mol
LogP12.09
Rot. Bonds4

About iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline

iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline (PubChem CID 167354760) has the molecular formula C45H32IrN2O-2 and a molecular weight of 808.98 g/mol. Its IUPAC name is iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

Compound Nameiridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline
PubChem CID167354760
Molecular FormulaC45H32IrN2O-2
Molecular Weight808.98 g/mol
Exact Mass809.22
IUPAC Nameiridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline
SMILESCC(C)c1cc(-c2nc3ccccc3c3oc4ccccc4c23)[c-]c2ccccc12.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/C28H20NO.C17H12N.Ir/c1-17(2)23-16-19(15-18-9-3-4-10-20(18)23)27-26-22-12-6-8-14-25(22)30-28(26)21-11-5-7-13-24(21)29-27;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;/h3-14,16-17H,1-2H3;1-11,13H;/q2*-1;
InChIKeyLBXRYAQQEIMFBX-UHFFFAOYSA-N
XLogP12.09
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.98
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline with MolForge

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Related Compounds

iridium;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline;pyridine-2-carboxylic acid
CID 167354755
6-[4-[6-(4-phenyl-6-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]phenyl]-[1]benzofuro[3,2-c]quinoline
CID 164816907
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
bis(2-(4-phenylbenzene-6-id-1-yl)pyridine);platinum(2+)
CID 58939535
2-(2,8-diphenyl-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 171426334
iridium;2-(8-methyl-2-phenyl-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 171426253
6-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-(3-phenylphenyl)-[1]benzofuro[2,3-c]quinoline
CID 162256176
1-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
CID 149128758
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzofuro[3,2-c]quinoline;6-phenyl-2-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-c]quinoline
CID 159296386
6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenyl-[1]benzofuro[3,2-c]quinoline
CID 146497836
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]-1,3-benzothiazole;iridium
CID 172541879

Frequently Asked Questions

What is the IUPAC name of iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline?
The IUPAC name of iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline (CID 167354760) is iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline.
What is the SMILES notation for iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline?
The canonical SMILES for iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline is CC(C)c1cc(-c2nc3ccccc3c3oc4ccccc4c23)[c-]c2ccccc12.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1ccccn1.
What is the InChIKey of iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline?
The InChIKey is LBXRYAQQEIMFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20NO.C17H12N.Ir/c1-17(2)23-16-19(15-18-9-3-4-10-20(18)23)27-26-22-12-6-8-14-25(22)30-28(26)21-11-5-7-13-24(21)29-27;1-2-6-14(7-3-1)15-9-11-16(12-10-15)17-8-4-5-13-18-17;/h3-14,16-17H,1-2H3;1-11,13H;/q2*-1;.
What are the key properties of iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline?
iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline has a molecular weight of 808.98 g/mol, XLogP of 12.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-(4-phenylbenzene-6-id-1-yl)pyridine;6-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 167354760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).