4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium

C38H49IrN2O2- — CID 162692359

IUPAC4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium
SMILESC/C(C(=O)C(C)(C)C)=C(/O)C(C)(C)C.Cc1cc2c(-c3[c-]ccc(C(C)(C)C)c3)nc(C(C)C)nc2c2ccccc12.[Ir]
InChIInChI=1S/C26H27N2.C12H22O2.Ir/c1-16(2)25-27-23(18-10-9-11-19(15-18)26(4,5)6)22-14-17(3)20-12-7-8-13-21(20)24(22)28-25;1-8(9(13)11(2,3)4)10(14)12(5,6)7;/h7-9,11-16H,1-6H3;13H,1-7H3;/q-1;;/b;9-8-;
InChIKeyRUSLTCZACOUFEF-UVEFWQJBSA-N
MW758.04 g/mol
LogP10.46
Rot. Bonds3

About 4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium

4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium (PubChem CID 162692359) has the molecular formula C38H49IrN2O2- and a molecular weight of 758.04 g/mol. Its IUPAC name is 4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium
PubChem CID162692359
Molecular FormulaC38H49IrN2O2-
Molecular Weight758.04 g/mol
Exact Mass758.34
IUPAC Name4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium
SMILESC/C(C(=O)C(C)(C)C)=C(/O)C(C)(C)C.Cc1cc2c(-c3[c-]ccc(C(C)(C)C)c3)nc(C(C)C)nc2c2ccccc12.[Ir]
InChIInChI=1S/C26H27N2.C12H22O2.Ir/c1-16(2)25-27-23(18-10-9-11-19(15-18)26(4,5)6)22-14-17(3)20-12-7-8-13-21(20)24(22)28-25;1-8(9(13)11(2,3)4)10(14)12(5,6)7;/h7-9,11-16H,1-6H3;13H,1-7H3;/q-1;;/b;9-8-;
InChIKeyRUSLTCZACOUFEF-UVEFWQJBSA-N
XLogP10.46
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.04
LogP ≤ 510.46
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'}

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Related Compounds

2,4-ditert-butyl-7-(3-tert-butylbenzene-6-id-1-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium
CID 168852687
4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;4-(3-cyclohexylbenzene-6-id-1-yl)-8,10-bis(2-methylpropyl)-2-propan-2-ylbenzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3-fluorobenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;tetrakis(iridium);8-phenyl-4-[3-(2-phenylpropan-2-yl)benzene-6-id-1-yl]-2-propan-2-ylbenzo[h]quinazoline
CID 163908470
(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
(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-tert-butyl-5-methylbenzene-6-id-1-yl)-2-methyl-8,10-di(propan-2-yl)benzo[h]quinazoline;4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-methyl-10-propan-2-ylbenzo[h]quinazoline;3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);trimethyl-(2-methyl-4-phenylbenzo[h]quinazolin-10-yl)silane;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline
CID 163761681
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
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
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
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)-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
1-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]benzene-6-id-1-yl]isoquinoline;iridium;pyridine-2-carboxylic acid
CID 140786400

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium?
The IUPAC name of 4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium (CID 162692359) is 4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium.
What is the SMILES notation for 4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium?
The canonical SMILES for 4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium is C/C(C(=O)C(C)(C)C)=C(/O)C(C)(C)C.Cc1cc2c(-c3[c-]ccc(C(C)(C)C)c3)nc(C(C)C)nc2c2ccccc12.[Ir].
What is the InChIKey of 4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium?
The InChIKey is RUSLTCZACOUFEF-UVEFWQJBSA-N. The full InChI is InChI=1S/C26H27N2.C12H22O2.Ir/c1-16(2)25-27-23(18-10-9-11-19(15-18)26(4,5)6)22-14-17(3)20-12-7-8-13-21(20)24(22)28-25;1-8(9(13)11(2,3)4)10(14)12(5,6)7;/h7-9,11-16H,1-6H3;13H,1-7H3;/q-1;;/b;9-8-;.
What are the key properties of 4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium?
4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium has a molecular weight of 758.04 g/mol, XLogP of 10.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylbenzene-6-id-1-yl)-6-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;iridium is sourced from PubChem (CID 162692359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).