(Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene

C34H34IrNO2S- — CID 170678607

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene
SMILESCC(=O)/C=C(/C)O.CC1(C)Cc2cc3sc4cc5ccnc(-c6[c-]cccc6)c5cc4c3cc2CC1(C)C.[Ir]
InChIInChI=1S/C29H26NS.C5H8O2.Ir/c1-28(2)16-20-12-23-24-15-22-19(10-11-30-27(22)18-8-6-5-7-9-18)13-25(24)31-26(23)14-21(20)17-29(28,3)4;1-4(6)3-5(2)7;/h5-8,10-15H,16-17H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVYNKVYLHXUOCGF-LWFKIUJUSA-N
MW712.94 g/mol
LogP9.26
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene

(Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene (PubChem CID 170678607) has the molecular formula C34H34IrNO2S- and a molecular weight of 712.94 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene
PubChem CID170678607
Molecular FormulaC34H34IrNO2S-
Molecular Weight712.94 g/mol
Exact Mass713.19
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene
SMILESCC(=O)/C=C(/C)O.CC1(C)Cc2cc3sc4cc5ccnc(-c6[c-]cccc6)c5cc4c3cc2CC1(C)C.[Ir]
InChIInChI=1S/C29H26NS.C5H8O2.Ir/c1-28(2)16-20-12-23-24-15-22-19(10-11-30-27(22)18-8-6-5-7-9-18)13-25(24)31-26(23)14-21(20)17-29(28,3)4;1-4(6)3-5(2)7;/h5-8,10-15H,16-17H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVYNKVYLHXUOCGF-LWFKIUJUSA-N
XLogP9.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 59.26
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'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;5,5,6,6-tetramethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170679206
(Z)-4-hydroxypent-3-en-2-one;iridium;5-(4-nitrobenzene-6-id-1-yl)-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene
CID 170678564
(Z)-4-hydroxypent-3-en-2-one;iridium;4,4,5,5-tetramethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679127
(Z)-4-hydroxypent-3-en-2-one;iridium;4,4,5,5-tetramethyl-13-phenyl-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 170678710
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
(Z)-4-hydroxypent-3-en-2-one;iridium;14,14,22,22-tetramethyl-6-phenyl-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
CID 171734635
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
4,5-dimethyl-13-phenyl-11-thia-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170678751
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
CID 161198840
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene (CID 170678607) is (Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene is CC(=O)/C=C(/C)O.CC1(C)Cc2cc3sc4cc5ccnc(-c6[c-]cccc6)c5cc4c3cc2CC1(C)C.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene?
The InChIKey is VYNKVYLHXUOCGF-LWFKIUJUSA-N. The full InChI is InChI=1S/C29H26NS.C5H8O2.Ir/c1-28(2)16-20-12-23-24-15-22-19(10-11-30-27(22)18-8-6-5-7-9-18)13-25(24)31-26(23)14-21(20)17-29(28,3)4;1-4(6)3-5(2)7;/h5-8,10-15H,16-17H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene?
(Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene has a molecular weight of 712.94 g/mol, XLogP of 9.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;17,17,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,20-octaene is sourced from PubChem (CID 170678607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).