(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

C42H50IrN3O3Si- — CID 162693165

IUPAC(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
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(n1)oc1c(-c3ncnc4c3ccc3cccc([Si](C)(C)C)c34)[c-]ccc12.[Ir]
InChIInChI=1S/C27H22N3OSi.C15H28O2.Ir/c1-16-11-13-19-18-8-6-9-21(26(18)31-27(19)30-16)24-20-14-12-17-7-5-10-22(32(2,3)4)23(17)25(20)29-15-28-24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-8,10-15H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyKEGLWSJMKIABSY-SWPBDETKSA-N
MW865.18 g/mol
LogP11.05
Rot. Bonds9

About (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

(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 (PubChem CID 162693165) has the molecular formula C42H50IrN3O3Si- and a molecular weight of 865.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162693165
Molecular FormulaC42H50IrN3O3Si-
Molecular Weight865.18 g/mol
Exact Mass865.33
IUPAC Name(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
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(n1)oc1c(-c3ncnc4c3ccc3cccc([Si](C)(C)C)c34)[c-]ccc12.[Ir]
InChIInChI=1S/C27H22N3OSi.C15H28O2.Ir/c1-16-11-13-19-18-8-6-9-21(26(18)31-27(19)30-16)24-20-14-12-17-7-5-10-22(32(2,3)4)23(17)25(20)29-15-28-24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-8,10-15H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyKEGLWSJMKIABSY-SWPBDETKSA-N
XLogP11.05
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.18
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[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
(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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8-(2-propan-2-ylbenzo[h]quinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692932
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
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
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
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;2-(2,6-dimethylphenyl)-8-(8,10-dimethyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 162693228
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(9-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-propan-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162693309
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692265
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(n1)oc1c(-c3ncnc4c3ccc3cccc([Si](C)(C)C)c34)[c-]ccc12.[Ir].
What is the InChIKey of (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?
The InChIKey is KEGLWSJMKIABSY-SWPBDETKSA-N. The full InChI is InChI=1S/C27H22N3OSi.C15H28O2.Ir/c1-16-11-13-19-18-8-6-9-21(26(18)31-27(19)30-16)24-20-14-12-17-7-5-10-22(32(2,3)4)23(17)25(20)29-15-28-24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-8,10-15H,1-4H3;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;trimethyl-[4-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)benzo[h]quinazolin-10-yl]silane?
(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 has a molecular weight of 865.18 g/mol, XLogP of 11.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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;trimethyl-[4-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)benzo[h]quinazolin-10-yl]silane is sourced from PubChem (CID 162693165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).