(Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline

C35H43IrN2O2- — CID 162693019

IUPAC(Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(C)C.Cc1ccc2ccc3c(-c4[c-]cccc4)nc(C(C)C)nc3c2c1.[Ir]
InChIInChI=1S/C22H19N2.C13H24O2.Ir/c1-14(2)22-23-20(17-7-5-4-6-8-17)18-12-11-16-10-9-15(3)13-19(16)21(18)24-22;1-7-13(6,8-2)11(15)9-10(14)12(3,4)5;/h4-7,9-14H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyKMYXQHJLYQFJAU-MEILSSRFSA-N
MW715.96 g/mol
LogP9.55
Rot. Bonds6

About (Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline

(Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline (PubChem CID 162693019) has the molecular formula C35H43IrN2O2- and a molecular weight of 715.96 g/mol. Its IUPAC name is (Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline.

Molecular Properties

Compound Name(Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline
PubChem CID162693019
Molecular FormulaC35H43IrN2O2-
Molecular Weight715.96 g/mol
Exact Mass716.30
IUPAC Name(Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(C)C.Cc1ccc2ccc3c(-c4[c-]cccc4)nc(C(C)C)nc3c2c1.[Ir]
InChIInChI=1S/C22H19N2.C13H24O2.Ir/c1-14(2)22-23-20(17-7-5-4-6-8-17)18-12-11-16-10-9-15(3)13-19(16)21(18)24-22;1-7-13(6,8-2)11(15)9-10(14)12(3,4)5;/h4-7,9-14H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyKMYXQHJLYQFJAU-MEILSSRFSA-N
XLogP9.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.96
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline 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)-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;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline
CID 162693367
tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-di(propan-2-yl)benzo[h]quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-methyl-2-propan-2-ylbenzo[h]quinazoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline;[4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylsilane;tetrakis(iridium)
CID 163943378
8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162693203
(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
(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;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline
CID 162692852
4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692664
(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
4-(3,5-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162693297
(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
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline?
The IUPAC name of (Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline (CID 162693019) is (Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline.
What is the SMILES notation for (Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline?
The canonical SMILES for (Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline is CCC(C)(CC)C(=O)/C=C(\O)C(C)(C)C.Cc1ccc2ccc3c(-c4[c-]cccc4)nc(C(C)C)nc3c2c1.[Ir].
What is the InChIKey of (Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline?
The InChIKey is KMYXQHJLYQFJAU-MEILSSRFSA-N. The full InChI is InChI=1S/C22H19N2.C13H24O2.Ir/c1-14(2)22-23-20(17-7-5-4-6-8-17)18-12-11-16-10-9-15(3)13-19(16)21(18)24-22;1-7-13(6,8-2)11(15)9-10(14)12(3,4)5;/h4-7,9-14H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.
What are the key properties of (Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline?
(Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline has a molecular weight of 715.96 g/mol, XLogP of 9.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline is sourced from PubChem (CID 162693019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).