(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium

C41H52IrN3O2S- — CID 177286119

IUPAC(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c(-c3ncnc4c3sc3cc(CC(C)(C)C)ccc34)cc(C(C)C)c2n1.[Ir]
InChIInChI=1S/C28H28N3S.C13H24O2.Ir/c1-16(2)22-13-20(12-19-9-7-17(3)31-24(19)22)25-27-26(30-15-29-25)21-10-8-18(11-23(21)32-27)14-28(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-11,13,15-16H,14H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVCEQJILUQCEKMP-DZTQYQPZSA-N
MW843.17 g/mol
LogP11.75
Rot. Bonds10

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium (PubChem CID 177286119) has the molecular formula C41H52IrN3O2S- and a molecular weight of 843.17 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
PubChem CID177286119
Molecular FormulaC41H52IrN3O2S-
Molecular Weight843.17 g/mol
Exact Mass843.34
IUPAC Name(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c(-c3ncnc4c3sc3cc(CC(C)(C)C)ccc34)cc(C(C)C)c2n1.[Ir]
InChIInChI=1S/C28H28N3S.C13H24O2.Ir/c1-16(2)22-13-20(12-19-9-7-17(3)31-24(19)22)25-27-26(30-15-29-25)21-10-8-18(11-23(21)32-27)14-28(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-11,13,15-16H,14H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyVCEQJILUQCEKMP-DZTQYQPZSA-N
XLogP11.75
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.17
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;7-(2,2-dimethylpropyl)-8-methyl-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 177286101
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932140
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
4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286163
[6-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-8-propan-2-yl-5H-naphthalen-5-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176855416
4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286117
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-(7-methyl-4-trimethylsilyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-4-yl]-trimethylsilane;iridium
CID 176855299
7-(2,2-dimethylpropyl)-4-[4-(2,6-dimethylpyrimidin-4-yl)-1H-naphthalen-1-id-2-yl]-[1]benzothiolo[3,2-d]pyrimidine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 177293637
[7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176855377
(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
7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-ylquinolin-6-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177286120

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium (CID 177286119) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c(-c3ncnc4c3sc3cc(CC(C)(C)C)ccc34)cc(C(C)C)c2n1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium?
The InChIKey is VCEQJILUQCEKMP-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H28N3S.C13H24O2.Ir/c1-16(2)22-13-20(12-19-9-7-17(3)31-24(19)22)25-27-26(30-15-29-25)21-10-8-18(11-23(21)32-27)14-28(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-11,13,15-16H,14H2,1-6H3;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;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium?
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium has a molecular weight of 843.17 g/mol, XLogP of 11.75, 10 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;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium is sourced from PubChem (CID 177286119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).