(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane

C31H31F3GeIrNO2- — CID 171764495

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane
SMILESCC(=O)/C=C(/C)O.Cc1cc(-c2cc(-c3ccc([Ge](C)(C)C)cc3C(F)(F)F)ccn2)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C26H23F3GeN.C5H8O2.Ir/c1-17-13-20(14-18-7-5-6-8-22(17)18)25-15-19(11-12-31-25)23-10-9-21(30(2,3)4)16-24(23)26(27,28)29;1-4(6)3-5(2)7;/h5-13,15-16H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyDKSDZMITZRTXDO-LWFKIUJUSA-N
MW771.41 g/mol
LogP8.28
Rot. Bonds4

About (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane

(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane (PubChem CID 171764495) has the molecular formula C31H31F3GeIrNO2- and a molecular weight of 771.41 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane
PubChem CID171764495
Molecular FormulaC31H31F3GeIrNO2-
Molecular Weight771.41 g/mol
Exact Mass773.12
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane
SMILESCC(=O)/C=C(/C)O.Cc1cc(-c2cc(-c3ccc([Ge](C)(C)C)cc3C(F)(F)F)ccn2)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C26H23F3GeN.C5H8O2.Ir/c1-17-13-20(14-18-7-5-6-8-22(17)18)25-15-19(11-12-31-25)23-10-9-21(30(2,3)4)16-24(23)26(27,28)29;1-4(6)3-5(2)7;/h5-13,15-16H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyDKSDZMITZRTXDO-LWFKIUJUSA-N
XLogP8.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.41
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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;trimethyl-[3-methyl-4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]germane
CID 171764412
[4-[5-fluoro-2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171764468
(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;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]germane
CID 171764463
[4-[5-fluoro-2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 171764464
[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
2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153311980
(Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 177293388
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[5-fluoro-2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]-trimethylgermane;iridium
CID 171764490
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751489
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166018450
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(5-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 176878573

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane (CID 171764495) is (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane is CC(=O)/C=C(/C)O.Cc1cc(-c2cc(-c3ccc([Ge](C)(C)C)cc3C(F)(F)F)ccn2)[c-]c2ccccc12.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane?
The InChIKey is DKSDZMITZRTXDO-LWFKIUJUSA-N. The full InChI is InChI=1S/C26H23F3GeN.C5H8O2.Ir/c1-17-13-20(14-18-7-5-6-8-22(17)18)25-15-19(11-12-31-25)23-10-9-21(30(2,3)4)16-24(23)26(27,28)29;1-4(6)3-5(2)7;/h5-13,15-16H,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;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane?
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane has a molecular weight of 771.41 g/mol, XLogP of 8.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-[2-(4-methyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]-3-(trifluoromethyl)phenyl]germane is sourced from PubChem (CID 171764495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).