8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium

C43H49IrN2O3- — CID 176722766

IUPAC8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium
SMILESCCC(C)(C)/C(O)=C/C(=O)C(C)(C)C.Cc1ccc2c(c1)oc1c(-c3nc(C)nc4c3ccc3cc(C(C)(C)C)cc(C)c34)[c-]ccc12.[Ir]
InChIInChI=1S/C31H27N2O.C12H22O2.Ir/c1-17-10-12-22-23-8-7-9-25(30(23)34-26(22)14-17)28-24-13-11-20-16-21(31(4,5)6)15-18(2)27(20)29(24)33-19(3)32-28;1-7-12(5,6)10(14)8-9(13)11(2,3)4;/h7-8,10-16H,1-6H3;8,14H,7H2,1-6H3;/q-1;;/b;10-8-;
InChIKeyKGZQWAVPVXUYBF-VINONVIGSA-N
MW834.09 g/mol
LogP11.85
Rot. Bonds4

About 8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium

8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium (PubChem CID 176722766) has the molecular formula C43H49IrN2O3- and a molecular weight of 834.09 g/mol. Its IUPAC name is 8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium.

Molecular Properties

Compound Name8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium
PubChem CID176722766
Molecular FormulaC43H49IrN2O3-
Molecular Weight834.09 g/mol
Exact Mass834.34
IUPAC Name8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium
SMILESCCC(C)(C)/C(O)=C/C(=O)C(C)(C)C.Cc1ccc2c(c1)oc1c(-c3nc(C)nc4c3ccc3cc(C(C)(C)C)cc(C)c34)[c-]ccc12.[Ir]
InChIInChI=1S/C31H27N2O.C12H22O2.Ir/c1-17-10-12-22-23-8-7-9-25(30(23)34-26(22)14-17)28-24-13-11-20-16-21(31(4,5)6)15-18(2)27(20)29(24)33-19(3)32-28;1-7-12(5,6)10(14)8-9(13)11(2,3)4;/h7-8,10-16H,1-6H3;8,14H,7H2,1-6H3;/q-1;;/b;10-8-;
InChIKeyKGZQWAVPVXUYBF-VINONVIGSA-N
XLogP11.85
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.09
LogP ≤ 511.85
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'}

Analyze 8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline
CID 162693371
4-(3H-dibenzofuran-3-id-4-yl)-2,7,10-trimethylpyrido[3,4-h]quinazoline;(Z)-3-ethyl-6-hydroxy-3,7,7-trimethylnon-5-en-4-one;iridium
CID 162692388
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
8-tert-butyl-2,10-dimethyl-4-(3-phenylbenzene-6-id-1-yl)benzo[h]quinazoline;(Z)-6-ethyl-5-hydroxy-2,2,6-trimethyloct-4-en-3-one;iridium
CID 162692400
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-4-(2,7-dimethyldibenzofuran-4-yl)-2,10-dimethylbenzo[h]quinazoline
CID 162692667
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
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline
CID 162693196
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(7-methyl-3H-dibenzofuran-3-id-4-yl)-6-propan-2-ylisoquinoline
CID 166026610
(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;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline
CID 162692430

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium?
The IUPAC name of 8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium (CID 176722766) is 8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium.
What is the SMILES notation for 8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium?
The canonical SMILES for 8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium is CCC(C)(C)/C(O)=C/C(=O)C(C)(C)C.Cc1ccc2c(c1)oc1c(-c3nc(C)nc4c3ccc3cc(C(C)(C)C)cc(C)c34)[c-]ccc12.[Ir].
What is the InChIKey of 8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium?
The InChIKey is KGZQWAVPVXUYBF-VINONVIGSA-N. The full InChI is InChI=1S/C31H27N2O.C12H22O2.Ir/c1-17-10-12-22-23-8-7-9-25(30(23)34-26(22)14-17)28-24-13-11-20-16-21(31(4,5)6)15-18(2)27(20)29(24)33-19(3)32-28;1-7-12(5,6)10(14)8-9(13)11(2,3)4;/h7-8,10-16H,1-6H3;8,14H,7H2,1-6H3;/q-1;;/b;10-8-;.
What are the key properties of 8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium?
8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium has a molecular weight of 834.09 g/mol, XLogP of 11.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium is sourced from PubChem (CID 176722766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).