(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

C30H32IrNO2S- — CID 170679127

IUPAC(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
SMILESCC(=O)/C=C(/C)O.CC1(C)Cc2ccc3c(sc4c(-c5[c-]cccc5)nccc43)c2CC1(C)C.[Ir]
InChIInChI=1S/C25H24NS.C5H8O2.Ir/c1-24(2)14-17-10-11-18-19-12-13-26-21(16-8-6-5-7-9-16)23(19)27-22(18)20(17)15-25(24,3)4;1-4(6)3-5(2)7;/h5-8,10-13H,14-15H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyXPYRAMXZOZDCSF-LWFKIUJUSA-N
MW662.88 g/mol
LogP8.10
Rot. Bonds2

About (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

(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 (PubChem CID 170679127) has the molecular formula C30H32IrNO2S- and a molecular weight of 662.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170679127
Molecular FormulaC30H32IrNO2S-
Molecular Weight662.88 g/mol
Exact Mass663.18
IUPAC Name(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
SMILESCC(=O)/C=C(/C)O.CC1(C)Cc2ccc3c(sc4c(-c5[c-]cccc5)nccc43)c2CC1(C)C.[Ir]
InChIInChI=1S/C25H24NS.C5H8O2.Ir/c1-24(2)14-17-10-11-18-19-12-13-26-21(16-8-6-5-7-9-16)23(19)27-22(18)20(17)15-25(24,3)4;1-4(6)3-5(2)7;/h5-8,10-13H,14-15H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyXPYRAMXZOZDCSF-LWFKIUJUSA-N
XLogP8.10
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 58.10
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;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
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
(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
(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;2,4,7,9-tetramethyl-15-phenyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
CID 170679167
(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
(Z)-4-hydroxypent-3-en-2-one;iridium;9-methyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170679201
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CID 58099744
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CID 158441264
4,7-dimethyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170679024
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)/C=C(/C)O.CC1(C)Cc2ccc3c(sc4c(-c5[c-]cccc5)nccc43)c2CC1(C)C.[Ir].
What is the InChIKey of (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?
The InChIKey is XPYRAMXZOZDCSF-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H24NS.C5H8O2.Ir/c1-24(2)14-17-10-11-18-19-12-13-26-21(16-8-6-5-7-9-16)23(19)27-22(18)20(17)15-25(24,3)4;1-4(6)3-5(2)7;/h5-8,10-13H,14-15H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;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?
(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 has a molecular weight of 662.88 g/mol, XLogP of 8.10, 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;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 is sourced from PubChem (CID 170679127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).