4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C43H49IrN2O3- — CID 162693290

IUPAC4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCC(C)Cc1cccc2ccc3c(-c4[c-]ccc5c4oc4ccccc45)ncnc3c12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C28H21N2O.C15H28O2.Ir/c1-17(2)15-19-8-5-7-18-13-14-22-26(29-16-30-27(22)25(18)19)23-11-6-10-21-20-9-3-4-12-24(20)31-28(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,12-14,16-17H,15H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyPHEDYDQILBXXBS-SWPBDETKSA-N
MW834.09 g/mol
LogP12.00
Rot. Bonds10

About 4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 162693290) has the molecular formula C43H49IrN2O3- and a molecular weight of 834.09 g/mol. Its IUPAC name is 4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID162693290
Molecular FormulaC43H49IrN2O3-
Molecular Weight834.09 g/mol
Exact Mass834.34
IUPAC Name4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCC(C)Cc1cccc2ccc3c(-c4[c-]ccc5c4oc4ccccc45)ncnc3c12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C28H21N2O.C15H28O2.Ir/c1-17(2)15-19-8-5-7-18-13-14-22-26(29-16-30-27(22)25(18)19)23-11-6-10-21-20-9-3-4-12-24(20)31-28(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,12-14,16-17H,15H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyPHEDYDQILBXXBS-SWPBDETKSA-N
XLogP12.00
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.09
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-[10-(2-methylpropyl)benzo[h]quinazolin-4-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692733
4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692769
4-(3H-dibenzofuran-3-id-4-yl)-2,10-dimethylbenzo[h]quinazoline;4-(3H-dibenzofuran-3-id-4-yl)-2-methylbenzo[h]quinazoline;4-(3H-dibenzofuran-3-id-4-yl)-2-methyl-8,10-di(propan-2-yl)benzo[h]quinazoline;4-(3H-dibenzofuran-3-id-4-yl)-2-methyl-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium)
CID 163996194
4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692390
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline
CID 162693392
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[4-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)benzo[h]quinazolin-10-yl]silane
CID 162693165
8-tert-butyl-10-methyl-4-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692775
1-(3H-dibenzofuran-3-id-4-yl)-5-methylnaphtho[1,2-h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162693360
4-(4-cyclohexylbenzene-6-id-1-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692684
13-(6-tert-butyl-2H-naphthalen-2-id-1-yl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816290
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(1-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline
CID 162693266
[4-(7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162693080

Frequently Asked Questions

What is the IUPAC name of 4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 162693290) is 4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CC(C)Cc1cccc2ccc3c(-c4[c-]ccc5c4oc4ccccc45)ncnc3c12.CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.[Ir].
What is the InChIKey of 4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is PHEDYDQILBXXBS-SWPBDETKSA-N. The full InChI is InChI=1S/C28H21N2O.C15H28O2.Ir/c1-17(2)15-19-8-5-7-18-13-14-22-26(29-16-30-27(22)25(18)19)23-11-6-10-21-20-9-3-4-12-24(20)31-28(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,12-14,16-17H,15H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 834.09 g/mol, XLogP of 12.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 162693290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).