(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane

C33H37GeIrN2O2S- — CID 166018676

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane
SMILESCC(=O)/C=C(/C)O.CCC(CC)c1cc(-c2nccc3c2sc2nc([Ge](C)(C)C)ccc23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C28H29GeN2S.C5H8O2.Ir/c1-6-18(7-2)24-17-20(16-19-10-8-9-11-21(19)24)26-27-22(14-15-30-26)23-12-13-25(29(3,4)5)31-28(23)32-27;1-4(6)3-5(2)7;/h8-15,17-18H,6-7H2,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyONQUSHIJJOJYCG-LWFKIUJUSA-N
MW790.56 g/mol
LogP8.95
Rot. Bonds6

About (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane

(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane (PubChem CID 166018676) has the molecular formula C33H37GeIrN2O2S- and a molecular weight of 790.56 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane
PubChem CID166018676
Molecular FormulaC33H37GeIrN2O2S-
Molecular Weight790.56 g/mol
Exact Mass792.14
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane
SMILESCC(=O)/C=C(/C)O.CCC(CC)c1cc(-c2nccc3c2sc2nc([Ge](C)(C)C)ccc23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C28H29GeN2S.C5H8O2.Ir/c1-6-18(7-2)24-17-20(16-19-10-8-9-11-21(19)24)26-27-22(14-15-30-26)23-12-13-25(29(3,4)5)31-28(23)32-27;1-4(6)3-5(2)7;/h8-15,17-18H,6-7H2,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyONQUSHIJJOJYCG-LWFKIUJUSA-N
XLogP8.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.56
LogP ≤ 58.95
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'}

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460295
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 176623350
4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170520743
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171439173
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 156665195
(Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-6-propan-2-yl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)isoquinoline
CID 170661013
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane
CID 166018588
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridin-6-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171764390
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 177293475
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]germane
CID 171764485
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(2,2-dimethylpropyl)-3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 168852958
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-4-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1,3]thiazolo[5,4-c]pyridine
CID 168852894

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane (CID 166018676) is (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane is CC(=O)/C=C(/C)O.CCC(CC)c1cc(-c2nccc3c2sc2nc([Ge](C)(C)C)ccc23)[c-]c2ccccc12.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane?
The InChIKey is ONQUSHIJJOJYCG-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H29GeN2S.C5H8O2.Ir/c1-6-18(7-2)24-17-20(16-19-10-8-9-11-21(19)24)26-27-22(14-15-30-26)23-12-13-25(29(3,4)5)31-28(23)32-27;1-4(6)3-5(2)7;/h8-15,17-18H,6-7H2,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane?
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane has a molecular weight of 790.56 g/mol, XLogP of 8.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[6-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]germane is sourced from PubChem (CID 166018676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).