(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

C36H46BIrN4O2S- — CID 167354090

IUPAC(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(-c2sc3c(B4[N-]c5ccccc5N4C)nncc3c2C)c(C)c1.[Ir]
InChIInChI=1S/C23H22BN4S.C13H24O2.Ir/c1-13-10-14(2)20(15(3)11-13)21-16(4)17-12-25-27-23(22(17)29-21)24-26-18-8-6-7-9-19(18)28(24)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-12H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRBYPPSUEDHLEBN-DZTQYQPZSA-N
MW801.89 g/mol
LogP9.31
Rot. Bonds9

About (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

(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 (PubChem CID 167354090) has the molecular formula C36H46BIrN4O2S- and a molecular weight of 801.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167354090
Molecular FormulaC36H46BIrN4O2S-
Molecular Weight801.89 g/mol
Exact Mass802.31
IUPAC Name(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(-c2sc3c(B4[N-]c5ccccc5N4C)nncc3c2C)c(C)c1.[Ir]
InChIInChI=1S/C23H22BN4S.C13H24O2.Ir/c1-13-10-14(2)20(15(3)11-13)21-16(4)17-12-25-27-23(22(17)29-21)24-26-18-8-6-7-9-19(18)28(24)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-12H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyRBYPPSUEDHLEBN-DZTQYQPZSA-N
XLogP9.31
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.89
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-4-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703204
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2,4,6-trimethylphenyl)thieno[2,3-c]pyridine-4-carbonitrile;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703012
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;iridium
CID 164705043
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-2-fluoro-7-methylthieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177073432
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-2,3-diphenylthieno[3,2-c]pyridine;iridium
CID 155626092
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703051
tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-(4-methylphenyl)thieno[2,3-c]pyridine;7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;bis(7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-phenylthieno[2,3-c]pyridine);tetrakis(iridium)
CID 163630590
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166020500
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-(4-phenylphenyl)thieno[3,2-d]pyrimidine;iridium
CID 164703237
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,3-bis(trifluoromethyl)-6-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156629475
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;iridium
CID 164703078

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c(-c2sc3c(B4[N-]c5ccccc5N4C)nncc3c2C)c(C)c1.[Ir].
What is the InChIKey of (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?
The InChIKey is RBYPPSUEDHLEBN-DZTQYQPZSA-N. The full InChI is InChI=1S/C23H22BN4S.C13H24O2.Ir/c1-13-10-14(2)20(15(3)11-13)21-16(4)17-12-25-27-23(22(17)29-21)24-26-18-8-6-7-9-19(18)28(24)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-12H,1-5H3;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;iridium;3-methyl-7-(3-methyl-1,3,2-benzodiazaborol-1-id-2-yl)-2-(2,4,6-trimethylphenyl)thieno[2,3-d]pyridazine?
(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 has a molecular weight of 801.89 g/mol, XLogP of 9.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167354090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).