[2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C49H62IrNO2Si- — CID 156675506

IUPAC[2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(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.Cc1[c-]c(-c2cc(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3cc([Si](C)(C)C)ccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C38H42NSi.C11H20O2.Ir/c1-24(2)32-20-29(28-13-11-10-12-14-28)21-33(25(3)4)38(32)35-23-37(30-18-26(5)17-27(6)19-30)39-36-16-15-31(22-34(35)36)40(7,8)9;1-10(2,3)8(12)7-9(13)11(4,5)6;/h10-18,20-25H,1-9H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyRYGNKSTUAKGAPS-HXIBTQJOSA-N
MW917.34 g/mol
LogP13.53
Rot. Bonds7

About [2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

[2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 156675506) has the molecular formula C49H62IrNO2Si- and a molecular weight of 917.34 g/mol. Its IUPAC name is [2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name[2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID156675506
Molecular FormulaC49H62IrNO2Si-
Molecular Weight917.34 g/mol
Exact Mass917.42
IUPAC Name[2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(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.Cc1[c-]c(-c2cc(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3cc([Si](C)(C)C)ccc3n2)cc(C)c1.[Ir]
InChIInChI=1S/C38H42NSi.C11H20O2.Ir/c1-24(2)32-20-29(28-13-11-10-12-14-28)21-33(25(3)4)38(32)35-23-37(30-18-26(5)17-27(6)19-30)39-36-16-15-31(22-34(35)36)40(7,8)9;1-10(2,3)8(12)7-9(13)11(4,5)6;/h10-18,20-25H,1-9H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyRYGNKSTUAKGAPS-HXIBTQJOSA-N
XLogP13.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.34
LogP ≤ 513.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2,6-dimethyl-4-(4-phenyl-6-trimethylsilylquinolin-2-yl)benzene-5-id-1-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6-trimethylhept-4-en-3-one;iridium
CID 156675577
[2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 156675645
[2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylsilane;iridium;(Z)-3,5,7-trideuterio-3,7-diethyl-6-hydroxynon-5-en-4-one
CID 156675858
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;tris([2-(3,5-dimethylbenzene-6-id-1-yl)-5-phenylquinolin-6-yl]-trimethylsilane);6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;5-hydroxy-2,2,6-trimethylhept-4-en-3-one;tris(iridium)
CID 158724797
2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-difluoroquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 59288811
(Z)-1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;[4-(2,6-difluorophenyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;iridium
CID 156675715
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;iridium
CID 156675960
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium
CID 176851411
[2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 156675781
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 59348490
1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;[4-(2-tert-butylnaphthalen-1-yl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;[4-(2-tert-butyl-6-phenylphenyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;[4-dibenzofuran-4-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;1,3-dicyclohexyl-3-hydroxy-2-methylprop-2-en-1-one;[2-(3,5-dimethylbenzene-6-id-1-yl)-4-[2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;[2-(3,5-dimethylbenzene-6-id-1-yl)-4-(4-fluorophenyl)quinolin-6-yl]-trimethylsilane;[2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;[2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-phenylphenyl)quinolin-6-yl]-trimethylsilane;3-hydroxy-1,3-diphenylprop-2-en-1-one;5-hydroxyhept-4-en-3-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);5-hydroxy-2,2,6-trimethylhept-4-en-3-one;heptakis(iridium)
CID 160730607
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenyl-1H-naphthalen-1-ide;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 163461355

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of [2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 156675506) is [2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for [2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for [2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(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.Cc1[c-]c(-c2cc(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3cc([Si](C)(C)C)ccc3n2)cc(C)c1.[Ir].
What is the InChIKey of [2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is RYGNKSTUAKGAPS-HXIBTQJOSA-N. The full InChI is InChI=1S/C38H42NSi.C11H20O2.Ir/c1-24(2)32-20-29(28-13-11-10-12-14-28)21-33(25(3)4)38(32)35-23-37(30-18-26(5)17-27(6)19-30)39-36-16-15-31(22-34(35)36)40(7,8)9;1-10(2,3)8(12)7-9(13)11(4,5)6;/h10-18,20-25H,1-9H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of [2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
[2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 917.34 g/mol, XLogP of 13.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylbenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]quinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 156675506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).