(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium

C46H54GeIrNO3- — CID 170932078

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium
SMILESCC(C)Cc1cccc2c1oc1c(-c3[c-]c4ccccc4c([Ge](C)(C)c4ccccc4)c3)nccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H30GeNO.C13H24O2.Ir/c1-22(2)19-24-12-10-16-28-29-17-18-35-31(33(29)36-32(24)28)25-20-23-11-8-9-15-27(23)30(21-25)34(3,4)26-13-6-5-7-14-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-18,21-22H,19H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMVGXFZLQMAJMAT-DZTQYQPZSA-N
MW933.77 g/mol
LogP11.49
Rot. Bonds12

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium (PubChem CID 170932078) has the molecular formula C46H54GeIrNO3- and a molecular weight of 933.77 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium
PubChem CID170932078
Molecular FormulaC46H54GeIrNO3-
Molecular Weight933.77 g/mol
Exact Mass935.30
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium
SMILESCC(C)Cc1cccc2c1oc1c(-c3[c-]c4ccccc4c([Ge](C)(C)c4ccccc4)c3)nccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H30GeNO.C13H24O2.Ir/c1-22(2)19-24-12-10-16-28-29-17-18-35-31(33(29)36-32(24)28)25-20-23-11-8-9-15-27(23)30(21-25)34(3,4)26-13-6-5-7-14-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-18,21-22H,19H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMVGXFZLQMAJMAT-DZTQYQPZSA-N
XLogP11.49
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.77
LogP ≤ 511.49
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)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylsilane;iridium
CID 170932116
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]silane
CID 170932064
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzotellurolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733562
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-oxa-3,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
CID 171581668
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;tris(2-methylpropyl)-[2-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]germane
CID 177122644
[3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171745990
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852938
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6-tetramethyl-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176779859
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-(2-methylpropyl)-12-(4-phenyl-1H-naphthalen-1-id-2-yl)-17-oxa-6,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
CID 171581653
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(2-methylpropyl)-16-(4-phenyl-1H-naphthalen-1-id-2-yl)-11-thia-4,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
CID 171581328
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium (CID 170932078) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium is CC(C)Cc1cccc2c1oc1c(-c3[c-]c4ccccc4c([Ge](C)(C)c4ccccc4)c3)nccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium?
The InChIKey is MVGXFZLQMAJMAT-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H30GeNO.C13H24O2.Ir/c1-22(2)19-24-12-10-16-28-29-17-18-35-31(33(29)36-32(24)28)25-20-23-11-8-9-15-27(23)30(21-25)34(3,4)26-13-6-5-7-14-26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-18,21-22H,19H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium has a molecular weight of 933.77 g/mol, XLogP of 11.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium is sourced from PubChem (CID 170932078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).