(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

C49H56F2IrNO2Si- — CID 156675715

IUPAC(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
SMILESCc1[c-]c(-c2cc(-c3c(F)cccc3F)c3cc([Si](C)(C)C)ccc3n2)cc(C)c1.O=C(/C=C(\O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir]
InChIInChI=1S/C26H24F2NSi.C23H32O2.Ir/c1-16-11-17(2)13-18(12-16)25-15-21(26-22(27)7-6-8-23(26)28)20-14-19(30(3,4)5)9-10-24(20)29-25;24-20(22-8-14-1-15(9-22)3-16(2-14)10-22)7-21(25)23-11-17-4-18(12-23)6-19(5-17)13-23;/h6-12,14-15H,1-5H3;7,14-19,24H,1-6,8-13H2;/q-1;;/b;20-7-;
InChIKeyGLCTYMZFTXAXRH-ZORJJEQJSA-N
MW949.29 g/mol
LogP12.24
Rot. Bonds6

About (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

(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 (PubChem CID 156675715) has the molecular formula C49H56F2IrNO2Si- and a molecular weight of 949.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156675715
Molecular FormulaC49H56F2IrNO2Si-
Molecular Weight949.29 g/mol
Exact Mass949.37
IUPAC Name(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
SMILESCc1[c-]c(-c2cc(-c3c(F)cccc3F)c3cc([Si](C)(C)C)ccc3n2)cc(C)c1.O=C(/C=C(\O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir]
InChIInChI=1S/C26H24F2NSi.C23H32O2.Ir/c1-16-11-17(2)13-18(12-16)25-15-21(26-22(27)7-6-8-23(26)28)20-14-19(30(3,4)5)9-10-24(20)29-25;24-20(22-8-14-1-15(9-22)3-16(2-14)10-22)7-21(25)23-11-17-4-18(12-23)6-19(5-17)13-23;/h6-12,14-15H,1-5H3;7,14-19,24H,1-6,8-13H2;/q-1;;/b;20-7-;
InChIKeyGLCTYMZFTXAXRH-ZORJJEQJSA-N
XLogP12.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.29
LogP ≤ 512.24
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-(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
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
1,3-bis(1-adamantyl)-3-hydroxyprop-2-en-1-one;[2-(3H-dibenzothiophen-3-id-2-yl)-4-(4-fluorophenyl)quinolin-6-yl]-trimethylsilane;1,3-dicyclohexyl-3-hydroxy-2-methylprop-2-en-1-one;[4-[2,6-di(propan-2-yl)phenyl]-2-(2-methyl-3H-dibenzofuran-3-id-4-yl)quinolin-6-yl]-trimethylsilane;5-hydroxyhept-4-en-3-one;tris(iridium);trimethyl-[2-(5-methyl-2H-[1]benzofuro[2,3-b]pyridin-2-id-3-yl)-4-(2-phenylphenyl)quinolin-6-yl]silane
CID 161263084
[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
5-(1-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156655209
[2-(3,5-dimethylbenzene-6-id-1-yl)-5-phenylquinolin-4-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 156675556
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
5-(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156655024
(Z)-1-(1-adamantyl)-1-hydroxy-4,4-dimethylpent-1-en-3-one;6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium
CID 153320258
2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59348531
5-(2-adamantyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156655065
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1[c-]c(-c2cc(-c3c(F)cccc3F)c3cc([Si](C)(C)C)ccc3n2)cc(C)c1.O=C(/C=C(\O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.[Ir].
What is the InChIKey of (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?
The InChIKey is GLCTYMZFTXAXRH-ZORJJEQJSA-N. The full InChI is InChI=1S/C26H24F2NSi.C23H32O2.Ir/c1-16-11-17(2)13-18(12-16)25-15-21(26-22(27)7-6-8-23(26)28)20-14-19(30(3,4)5)9-10-24(20)29-25;24-20(22-8-14-1-15(9-22)3-16(2-14)10-22)7-21(25)23-11-17-4-18(12-23)6-19(5-17)13-23;/h6-12,14-15H,1-5H3;7,14-19,24H,1-6,8-13H2;/q-1;;/b;20-7-;.
What are the key properties of (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?
(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 has a molecular weight of 949.29 g/mol, XLogP of 12.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156675715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).