(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium

C40H49BIrN3O2S- — CID 167354252

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.CN1B(c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4ccc32)[N-]c2ccccc21.[Ir]
InChIInChI=1S/C27H25BN3S.C13H24O2.Ir/c1-27(2,3)16-17-9-11-19-18(15-17)10-12-20-21-13-14-29-26(25(21)32-24(19)20)28-30-22-7-5-6-8-23(22)31(28)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-15H,16H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMOHUCJURUGEFMT-DZTQYQPZSA-N
MW838.95 g/mol
LogP10.91
Rot. Bonds9

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium (PubChem CID 167354252) has the molecular formula C40H49BIrN3O2S- and a molecular weight of 838.95 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium
PubChem CID167354252
Molecular FormulaC40H49BIrN3O2S-
Molecular Weight838.95 g/mol
Exact Mass839.33
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.CN1B(c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4ccc32)[N-]c2ccccc21.[Ir]
InChIInChI=1S/C27H25BN3S.C13H24O2.Ir/c1-27(2,3)16-17-9-11-19-18(15-17)10-12-20-21-13-14-29-26(25(21)32-24(19)20)28-30-22-7-5-6-8-23(22)31(28)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-15H,16H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMOHUCJURUGEFMT-DZTQYQPZSA-N
XLogP10.91
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.95
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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;iridium;3-methyl-7-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-d]pyridazine
CID 167354090
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium
CID 164777297
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-trimethylazanium;iridium
CID 164783344
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;8-(2,2-dimethylpropyl)-2-(4,5-dimethyl-3H-selenophen-3-id-2-yl)benzo[h]quinazoline;iridium
CID 164807601
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-17-selena-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium
CID 167427539
2-deuterio-7-(2,2-dimethylpropyl)-4-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865272
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423638
4-(4-deuterio-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865228
CID 164748949
CID 164748949
15-(3H-1-benzoselenophen-3-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium;(Z)-1,1,1-trifluoro-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one
CID 164807483
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2-(2,2-dimethylpropyl)-[1,3]thiazolo[5,4-f]isoquinoline;iridium
CID 156665193

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium (CID 167354252) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.CN1B(c2nccc3c2sc2c4ccc(CC(C)(C)C)cc4ccc32)[N-]c2ccccc21.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium?
The InChIKey is MOHUCJURUGEFMT-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H25BN3S.C13H24O2.Ir/c1-27(2,3)16-17-9-11-19-18(15-17)10-12-20-21-13-14-29-26(25(21)32-24(19)20)28-30-22-7-5-6-8-23(22)31(28)4;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-15H,16H2,1-4H3;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;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium has a molecular weight of 838.95 g/mol, XLogP of 10.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium is sourced from PubChem (CID 167354252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).