(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

C41H45IrN2O3- — CID 162693266

IUPAC(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
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(ccc3c(-c4[c-]cc(C)c5c4oc4ccccc45)ncnc32)c1.[Ir]
InChIInChI=1S/C26H17N2O.C15H28O2.Ir/c1-15-7-10-18-17(13-15)9-12-20-24(18)27-14-28-25(20)21-11-8-16(2)23-19-5-3-4-6-22(19)29-26(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,12-14H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyAEFCHZZTXMKEAX-SWPBDETKSA-N
MW806.04 g/mol
LogP11.41
Rot. Bonds8

About (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

(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 (PubChem CID 162693266) has the molecular formula C41H45IrN2O3- and a molecular weight of 806.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162693266
Molecular FormulaC41H45IrN2O3-
Molecular Weight806.04 g/mol
Exact Mass806.31
IUPAC Name(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
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(ccc3c(-c4[c-]cc(C)c5c4oc4ccccc45)ncnc32)c1.[Ir]
InChIInChI=1S/C26H17N2O.C15H28O2.Ir/c1-15-7-10-18-17(13-15)9-12-20-24(18)27-14-28-25(20)21-11-8-16(2)23-19-5-3-4-6-22(19)29-26(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,12-14H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyAEFCHZZTXMKEAX-SWPBDETKSA-N
XLogP11.41
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.04
LogP ≤ 511.41
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;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline
CID 162692852
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;2-methyl-8-(8-methylbenzo[h]quinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692840
(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
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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[2-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylquinolin-6-yl]germane
CID 156675926
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
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
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
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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;5,11,11-trimethyl-16-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
CID 168815942
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[h]quinazoline;iridium
CID 162692595

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(ccc3c(-c4[c-]cc(C)c5c4oc4ccccc45)ncnc32)c1.[Ir].
What is the InChIKey of (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?
The InChIKey is AEFCHZZTXMKEAX-SWPBDETKSA-N. The full InChI is InChI=1S/C26H17N2O.C15H28O2.Ir/c1-15-7-10-18-17(13-15)9-12-20-24(18)27-14-28-25(20)21-11-8-16(2)23-19-5-3-4-6-22(19)29-26(21)23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10,12-14H,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of (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?
(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 has a molecular weight of 806.04 g/mol, XLogP of 11.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162693266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).