(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile

C42H47GeIrN2O2- — CID 176878633

IUPAC(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.C[Ge](C)(C)c1ccc(-c2ccc3c(-c4[c-]c5ccccc5c(C#N)c4)nccc3c2)cc1.[Ir]
InChIInChI=1S/C29H23GeN2.C13H24O2.Ir/c1-30(2,3)26-11-8-20(9-12-26)21-10-13-28-23(16-21)14-15-32-29(28)24-17-22-6-4-5-7-27(22)25(18-24)19-31;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-16,18H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyXOWFTLAPKKRQQS-MEILSSRFSA-N
MW876.68 g/mol
LogP10.81
Rot. Bonds8

About (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile

(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile (PubChem CID 176878633) has the molecular formula C42H47GeIrN2O2- and a molecular weight of 876.68 g/mol. Its IUPAC name is (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile.

Molecular Properties

Compound Name(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile
PubChem CID176878633
Molecular FormulaC42H47GeIrN2O2-
Molecular Weight876.68 g/mol
Exact Mass878.25
IUPAC Name(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.C[Ge](C)(C)c1ccc(-c2ccc3c(-c4[c-]c5ccccc5c(C#N)c4)nccc3c2)cc1.[Ir]
InChIInChI=1S/C29H23GeN2.C13H24O2.Ir/c1-30(2,3)26-11-8-20(9-12-26)21-10-13-28-23(16-21)14-15-32-29(28)24-17-22-6-4-5-7-27(22)25(18-24)19-31;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-16,18H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyXOWFTLAPKKRQQS-MEILSSRFSA-N
XLogP10.81
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.68
LogP ≤ 510.81
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'}

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Related Compounds

(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 177293384
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 176878589
(Z)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 176878560
(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
8-(2,6-dimethylphenyl)-4-[4-(trifluoromethyl)-1H-naphthalen-1-id-2-yl]benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 170520714
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 176878607
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline
CID 162482605
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 177293475
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 177293440
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(5-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 176878573
[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
[4-[5-fluoro-2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]phenyl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 171764511

Frequently Asked Questions

What is the IUPAC name of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile?
The IUPAC name of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile (CID 176878633) is (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile.
What is the SMILES notation for (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile?
The canonical SMILES for (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.C[Ge](C)(C)c1ccc(-c2ccc3c(-c4[c-]c5ccccc5c(C#N)c4)nccc3c2)cc1.[Ir].
What is the InChIKey of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile?
The InChIKey is XOWFTLAPKKRQQS-MEILSSRFSA-N. The full InChI is InChI=1S/C29H23GeN2.C13H24O2.Ir/c1-30(2,3)26-11-8-20(9-12-26)21-10-13-28-23(16-21)14-15-32-29(28)24-17-22-6-4-5-7-27(22)25(18-24)19-31;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-16,18H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.
What are the key properties of (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile?
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile has a molecular weight of 876.68 g/mol, XLogP of 10.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile is sourced from PubChem (CID 176878633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).