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

C43H51IrN2O2- — CID 162692400

IUPAC8-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
SMILESCCC(C)(CC)/C(O)=C/C(=O)C(C)(C)C.Cc1nc(-c2[c-]ccc(-c3ccccc3)c2)c2ccc3cc(C(C)(C)C)cc(C)c3c2n1.[Ir]
InChIInChI=1S/C30H27N2.C13H24O2.Ir/c1-19-16-25(30(3,4)5)18-23-14-15-26-28(31-20(2)32-29(26)27(19)23)24-13-9-12-22(17-24)21-10-7-6-8-11-21;1-7-13(6,8-2)11(15)9-10(14)12(3,4)5;/h6-12,14-18H,1-5H3;9,15H,7-8H2,1-6H3;/q-1;;/b;11-9-;
InChIKeyAYOLYGYXCXIWEQ-UTAAMMLDSA-N
MW820.11 g/mol
LogP11.70
Rot. Bonds6

About 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

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 (PubChem CID 162692400) has the molecular formula C43H51IrN2O2- and a molecular weight of 820.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID162692400
Molecular FormulaC43H51IrN2O2-
Molecular Weight820.11 g/mol
Exact Mass820.36
IUPAC Name8-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
SMILESCCC(C)(CC)/C(O)=C/C(=O)C(C)(C)C.Cc1nc(-c2[c-]ccc(-c3ccccc3)c2)c2ccc3cc(C(C)(C)C)cc(C)c3c2n1.[Ir]
InChIInChI=1S/C30H27N2.C13H24O2.Ir/c1-19-16-25(30(3,4)5)18-23-14-15-26-28(31-20(2)32-29(26)27(19)23)24-13-9-12-22(17-24)21-10-7-6-8-11-21;1-7-13(6,8-2)11(15)9-10(14)12(3,4)5;/h6-12,14-18H,1-5H3;9,15H,7-8H2,1-6H3;/q-1;;/b;11-9-;
InChIKeyAYOLYGYXCXIWEQ-UTAAMMLDSA-N
XLogP11.70
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.11
LogP ≤ 511.70
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

(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;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline
CID 162693367
(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
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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-dimethylbenzo[h]quinazolin-8-yl]-trimethylgermane;iridium
CID 162693219
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)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 58239768
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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-2-methylbenzo[h]quinazolin-10-yl]-trimethylsilane;iridium
CID 162692560
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC)/C(O)=C/C(=O)C(C)(C)C.Cc1nc(-c2[c-]ccc(-c3ccccc3)c2)c2ccc3cc(C(C)(C)C)cc(C)c3c2n1.[Ir].
What is the InChIKey of 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?
The InChIKey is AYOLYGYXCXIWEQ-UTAAMMLDSA-N. The full InChI is InChI=1S/C30H27N2.C13H24O2.Ir/c1-19-16-25(30(3,4)5)18-23-14-15-26-28(31-20(2)32-29(26)27(19)23)24-13-9-12-22(17-24)21-10-7-6-8-11-21;1-7-13(6,8-2)11(15)9-10(14)12(3,4)5;/h6-12,14-18H,1-5H3;9,15H,7-8H2,1-6H3;/q-1;;/b;11-9-;.
What are the key properties of 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?
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 has a molecular weight of 820.11 g/mol, XLogP of 11.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162692400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).