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

C28H28IrNO2S- — CID 170678751

IUPAC4,5-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
SMILESCC(=O)/C=C(/C)O.CC1Cc2ccc3sc4c(-c5[c-]cccc5)nccc4c3c2CC1C.[Ir]
InChIInChI=1S/C23H20NS.C5H8O2.Ir/c1-14-12-17-8-9-20-21(19(17)13-15(14)2)18-10-11-24-22(23(18)25-20)16-6-4-3-5-7-16;1-4(6)3-5(2)7;/h3-6,8-11,14-15H,12-13H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPPAATWIAXTXHMT-LWFKIUJUSA-N
MW634.82 g/mol
LogP7.32
Rot. Bonds2

About 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

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 (PubChem CID 170678751) has the molecular formula C28H28IrNO2S- and a molecular weight of 634.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-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
PubChem CID170678751
Molecular FormulaC28H28IrNO2S-
Molecular Weight634.82 g/mol
Exact Mass635.15
IUPAC Name4,5-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
SMILESCC(=O)/C=C(/C)O.CC1Cc2ccc3sc4c(-c5[c-]cccc5)nccc4c3c2CC1C.[Ir]
InChIInChI=1S/C23H20NS.C5H8O2.Ir/c1-14-12-17-8-9-20-21(19(17)13-15(14)2)18-10-11-24-22(23(18)25-20)16-6-4-3-5-7-16;1-4(6)3-5(2)7;/h3-6,8-11,14-15H,12-13H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyPPAATWIAXTXHMT-LWFKIUJUSA-N
XLogP7.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 57.32
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'}

Analyze 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 with MolForge

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Related Compounds

(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;4,4,5,5-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-phenylbenzo[f]isoquinoline
CID 59470234
(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;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
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
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
(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
(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;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
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)/C=C(/C)O.CC1Cc2ccc3sc4c(-c5[c-]cccc5)nccc4c3c2CC1C.[Ir].
What is the InChIKey of 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?
The InChIKey is PPAATWIAXTXHMT-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H20NS.C5H8O2.Ir/c1-14-12-17-8-9-20-21(19(17)13-15(14)2)18-10-11-24-22(23(18)25-20)16-6-4-3-5-7-16;1-4(6)3-5(2)7;/h3-6,8-11,14-15H,12-13H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 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?
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 has a molecular weight of 634.82 g/mol, XLogP of 7.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170678751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).