(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

C30H25IrN2O4S- — CID 170678564

IUPAC(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
SMILESCC(=O)/C=C(/C)O.O=[N+]([O-])c1c[c-]c(-c2nccc3cc4sc5cc6c(cc5c4cc23)CCCC6)cc1.[Ir]
InChIInChI=1S/C25H17N2O2S.C5H8O2.Ir/c28-27(29)19-7-5-15(6-8-19)25-20-14-22-21-11-16-3-1-2-4-17(16)12-23(21)30-24(22)13-18(20)9-10-26-25;1-4(6)3-5(2)7;/h5,7-14H,1-4H2;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyDPBOIJBABMPZCO-LWFKIUJUSA-N
MW701.82 g/mol
LogP7.89
Rot. Bonds3

About (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

(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 (PubChem CID 170678564) has the molecular formula C30H25IrN2O4S- and a molecular weight of 701.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170678564
Molecular FormulaC30H25IrN2O4S-
Molecular Weight701.82 g/mol
Exact Mass702.12
IUPAC Name(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
SMILESCC(=O)/C=C(/C)O.O=[N+]([O-])c1c[c-]c(-c2nccc3cc4sc5cc6c(cc5c4cc23)CCCC6)cc1.[Ir]
InChIInChI=1S/C25H17N2O2S.C5H8O2.Ir/c28-27(29)19-7-5-15(6-8-19)25-20-14-22-21-11-16-3-1-2-4-17(16)12-23(21)30-24(22)13-18(20)9-10-26-25;1-4(6)3-5(2)7;/h5,7-14H,1-4H2;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyDPBOIJBABMPZCO-LWFKIUJUSA-N
XLogP7.89
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.82
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170678986
15-(3,4-dimethylbenzene-6-id-1-yl)-9-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170679098
(Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 176878560
bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 160844460
1-(9,9,10,10-tetramethyl-6,7-diphenylanthracen-2-yl)-6,7,8,9-tetrahydrobenzo[g]isoquinoline
CID 58983418
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
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 159614547
1-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-yl]ethanone
CID 116901436
1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171460255
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline
CID 162453506
(Z)-4-hydroxypent-3-en-2-one;iridium(3+);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;1-phenylisoquinoline
CID 156674454
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)/C=C(/C)O.O=[N+]([O-])c1c[c-]c(-c2nccc3cc4sc5cc6c(cc5c4cc23)CCCC6)cc1.[Ir].
What is the InChIKey of (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?
The InChIKey is DPBOIJBABMPZCO-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H17N2O2S.C5H8O2.Ir/c28-27(29)19-7-5-15(6-8-19)25-20-14-22-21-11-16-3-1-2-4-17(16)12-23(21)30-24(22)13-18(20)9-10-26-25;1-4(6)3-5(2)7;/h5,7-14H,1-4H2;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (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?
(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 has a molecular weight of 701.82 g/mol, XLogP of 7.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170678564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).