3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium

C32H22IrNO4S- — CID 59621767

IUPAC3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.O=S1(=O)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)cc21.[Ir]
InChIInChI=1S/C27H14NO2S.C5H8O2.Ir/c29-31(30)25-11-4-3-8-19(25)20-13-12-16(14-26(20)31)24-15-22-18-7-2-1-6-17(18)21-9-5-10-23(28-24)27(21)22;1-4(6)3-5(2)7;/h1-11,13-15H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyRHAKHEXVMSNXPM-LWFKIUJUSA-N
MW708.82 g/mol
LogP7.20
Rot. Bonds2

About 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium

3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59621767) has the molecular formula C32H22IrNO4S- and a molecular weight of 708.82 g/mol. Its IUPAC name is 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59621767
Molecular FormulaC32H22IrNO4S-
Molecular Weight708.82 g/mol
Exact Mass709.09
IUPAC Name3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.O=S1(=O)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)cc21.[Ir]
InChIInChI=1S/C27H14NO2S.C5H8O2.Ir/c29-31(30)25-11-4-3-8-19(25)20-13-12-16(14-26(20)31)24-15-22-18-7-2-1-6-17(18)21-9-5-10-23(28-24)27(21)22;1-4(6)3-5(2)7;/h1-11,13-15H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyRHAKHEXVMSNXPM-LWFKIUJUSA-N
XLogP7.20
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium with MolForge

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Related Compounds

3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59621633
3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium
CID 160853516
4-hydroxypent-3-en-2-one;iridium;3-(4-phenylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 152910869
4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59622183
4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 149363015
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621838
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 147243920
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162471382
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
CID 168801351
iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine
CID 59621959
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium
CID 157230026

Frequently Asked Questions

What is the IUPAC name of 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59621767) is 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.O=S1(=O)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)cc21.[Ir].
What is the InChIKey of 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is RHAKHEXVMSNXPM-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H14NO2S.C5H8O2.Ir/c29-31(30)25-11-4-3-8-19(25)20-13-12-16(14-26(20)31)24-15-22-18-7-2-1-6-17(18)21-9-5-10-23(28-24)27(21)22;1-4(6)3-5(2)7;/h1-11,13-15H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium?
3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 708.82 g/mol, XLogP of 7.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59621767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).