(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

C46H57IrN2O2S3- — CID 170543735

IUPAC(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1sc2sc3[c-]c(-c4ncnc5c(C)c(-c6ccc(CC(C)(C)C)cc6)sc45)cc(C(C)C)c3c2c1C.[Ir]
InChIInChI=1S/C33H33N2S3.C13H24O2.Ir/c1-17(2)24-13-23(14-25-27(24)26-18(3)20(5)36-32(26)37-25)29-31-28(34-16-35-29)19(4)30(38-31)22-11-9-21(10-12-22)15-33(6,7)8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-13,16-17H,15H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySZDWOBLLNBQPCT-DZTQYQPZSA-N
MW958.39 g/mol
LogP14.76
Rot. Bonds11

About (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

(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 (PubChem CID 170543735) has the molecular formula C46H57IrN2O2S3- and a molecular weight of 958.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170543735
Molecular FormulaC46H57IrN2O2S3-
Molecular Weight958.39 g/mol
Exact Mass958.32
IUPAC Name(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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1sc2sc3[c-]c(-c4ncnc5c(C)c(-c6ccc(CC(C)(C)C)cc6)sc45)cc(C(C)C)c3c2c1C.[Ir]
InChIInChI=1S/C33H33N2S3.C13H24O2.Ir/c1-17(2)24-13-23(14-25-27(24)26-18(3)20(5)36-32(26)37-25)29-31-28(34-16-35-29)19(4)30(38-31)22-11-9-21(10-12-22)15-33(6,7)8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-13,16-17H,15H2,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySZDWOBLLNBQPCT-DZTQYQPZSA-N
XLogP14.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.39
LogP ≤ 514.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 177286119
(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
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;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;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932140
(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;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
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;[3-[4-(2,2-dimethylpropyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932109
(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
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
6-(4-deuterio-6,7-dimethyl-1H-naphthalen-1-id-2-yl)-12-(2,2-dimethylpropyl)-16,16-dimethyl-8-thia-3,5-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865293

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1sc2sc3[c-]c(-c4ncnc5c(C)c(-c6ccc(CC(C)(C)C)cc6)sc45)cc(C(C)C)c3c2c1C.[Ir].
What is the InChIKey of (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?
The InChIKey is SZDWOBLLNBQPCT-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H33N2S3.C13H24O2.Ir/c1-17(2)24-13-23(14-25-27(24)26-18(3)20(5)36-32(26)37-25)29-31-28(34-16-35-29)19(4)30(38-31)22-11-9-21(10-12-22)15-33(6,7)8;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-13,16-17H,15H2,1-8H3;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-(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?
(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 has a molecular weight of 958.39 g/mol, XLogP of 14.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170543735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).