(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

C40H45IrN2O2S- — CID 164703237

IUPAC(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncnc3c(C)c(-c4ccc(-c5ccccc5)cc4)sc23)cc(C)c1.[Ir]
InChIInChI=1S/C27H21N2S.C13H24O2.Ir/c1-17-13-18(2)15-23(14-17)25-27-24(28-16-29-25)19(3)26(30-27)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-14,16H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYJLOPQMSZQKFOK-DZTQYQPZSA-N
MW810.10 g/mol
LogP11.29
Rot. Bonds10

About (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

(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 (PubChem CID 164703237) has the molecular formula C40H45IrN2O2S- and a molecular weight of 810.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164703237
Molecular FormulaC40H45IrN2O2S-
Molecular Weight810.10 g/mol
Exact Mass810.28
IUPAC Name(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncnc3c(C)c(-c4ccc(-c5ccccc5)cc4)sc23)cc(C)c1.[Ir]
InChIInChI=1S/C27H21N2S.C13H24O2.Ir/c1-17-13-18(2)15-23(14-17)25-27-24(28-16-29-25)19(3)26(30-27)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-14,16H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYJLOPQMSZQKFOK-DZTQYQPZSA-N
XLogP11.29
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.10
LogP ≤ 511.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;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
(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
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-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 164703138
(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-[7-(3,5-dimethylbenzene-6-id-1-yl)-3-propan-2-yl-4-(trifluoromethyl)thieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane;iridium
CID 164704991
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(1,2-dimethyl-8-propan-2-yl-5H-thieno[2,3-b][1]benzothiol-5-id-6-yl)-6-[4-(2,2-dimethylpropyl)phenyl]-7-methylthieno[3,2-d]pyrimidine;iridium
CID 170543735
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[7-methyl-6-[tris(2-methylpropyl)silyl]thieno[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]silane
CID 176855309
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(4,5-dimethyl-1,3,2-diazaborol-2-yl)-8-fluoro-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;iridium
CID 171745994
4-deuterio-7-(3,5-dimethylbenzene-6-id-1-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164705012
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;6-(3,5-dimethylbenzene-6-id-1-yl)-10-(2-methylpropyl)-8-thia-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;iridium
CID 153428522

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncnc3c(C)c(-c4ccc(-c5ccccc5)cc4)sc23)cc(C)c1.[Ir].
What is the InChIKey of (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?
The InChIKey is YJLOPQMSZQKFOK-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H21N2S.C13H24O2.Ir/c1-17-13-18(2)15-23(14-17)25-27-24(28-16-29-25)19(3)26(30-27)22-11-9-21(10-12-22)20-7-5-4-6-8-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-14,16H,1-3H3;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;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-(4-phenylphenyl)thieno[3,2-d]pyrimidine;iridium?
(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 has a molecular weight of 810.10 g/mol, XLogP of 11.29, 10 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;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-6-(4-phenylphenyl)thieno[3,2-d]pyrimidine;iridium is sourced from PubChem (CID 164703237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).