4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C35H44IrN3O2- — CID 162692988

IUPAC4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1c[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(C)nc(C)c23)c(C)c1.[Ir]
InChIInChI=1S/C24H24N3.C11H20O2.Ir/c1-13(2)24-26-22(19-9-7-14(3)11-15(19)4)20-10-8-18-12-16(5)25-17(6)21(18)23(20)27-24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-8,10-13H,1-6H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyIHLJIWKDZGDYAZ-HXIBTQJOSA-N
MW730.97 g/mol
LogP9.09
Rot. Bonds3

About 4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 162692988) has the molecular formula C35H44IrN3O2- and a molecular weight of 730.97 g/mol. Its IUPAC name is 4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID162692988
Molecular FormulaC35H44IrN3O2-
Molecular Weight730.97 g/mol
Exact Mass731.31
IUPAC Name4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1c[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(C)nc(C)c23)c(C)c1.[Ir]
InChIInChI=1S/C24H24N3.C11H20O2.Ir/c1-13(2)24-26-22(19-9-7-14(3)11-15(19)4)20-10-8-18-12-16(5)25-17(6)21(18)23(20)27-24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-8,10-13H,1-6H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyIHLJIWKDZGDYAZ-HXIBTQJOSA-N
XLogP9.09
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.97
LogP ≤ 59.09
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 4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium with MolForge

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Related Compounds

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-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline
CID 162692852
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;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)-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)-10-(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline
CID 162693392
8-tert-butyl-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 162692636
(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
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-(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)-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
(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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 162692988) is 4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1c[c-]c(-c2nc(C(C)C)nc3c2ccc2cc(C)nc(C)c23)c(C)c1.[Ir].
What is the InChIKey of 4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is IHLJIWKDZGDYAZ-HXIBTQJOSA-N. The full InChI is InChI=1S/C24H24N3.C11H20O2.Ir/c1-13(2)24-26-22(19-9-7-14(3)11-15(19)4)20-10-8-18-12-16(5)25-17(6)21(18)23(20)27-24;1-10(2,3)8(12)7-9(13)11(4,5)6;/h7-8,10-13H,1-6H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 730.97 g/mol, XLogP of 9.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylpyrido[4,3-h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 162692988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).