[4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C44H58IrN3O2SSi- — CID 177286185

IUPAC[4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c(-c3ncnc4c(C)c(-c5ccc([Si](C)(C)C)cc5C)sc34)cc(C(C)(C)C)c2n1.[Ir]
InChIInChI=1S/C31H34N3SSi.C13H24O2.Ir/c1-18-14-23(36(7,8)9)12-13-24(18)29-20(3)26-30(35-29)28(33-17-32-26)22-15-21-11-10-19(2)34-27(21)25(16-22)31(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-14,16-17H,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYZTZRFFSQFHUJZ-DZTQYQPZSA-N
MW913.34 g/mol
LogP12.01
Rot. Bonds10

About [4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

[4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 177286185) has the molecular formula C44H58IrN3O2SSi- and a molecular weight of 913.34 g/mol. Its IUPAC name is [4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name[4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID177286185
Molecular FormulaC44H58IrN3O2SSi-
Molecular Weight913.34 g/mol
Exact Mass913.37
IUPAC Name[4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c(-c3ncnc4c(C)c(-c5ccc([Si](C)(C)C)cc5C)sc34)cc(C(C)(C)C)c2n1.[Ir]
InChIInChI=1S/C31H34N3SSi.C13H24O2.Ir/c1-18-14-23(36(7,8)9)12-13-24(18)29-20(3)26-30(35-29)28(33-17-32-26)22-15-21-11-10-19(2)34-27(21)25(16-22)31(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-14,16-17H,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYZTZRFFSQFHUJZ-DZTQYQPZSA-N
XLogP12.01
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.34
LogP ≤ 512.01
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
[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
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
(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
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2,4,4,7,7,9-hexamethyl-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170678812
[1-(4-tert-butyl-6-methyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171746657
(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
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-dimethyl-(4-trimethylsilylphenyl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660461
4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286233
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2-methylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581641

Frequently Asked Questions

What is the IUPAC name of [4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of [4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 177286185) is [4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for [4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for [4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c(-c3ncnc4c(C)c(-c5ccc([Si](C)(C)C)cc5C)sc34)cc(C(C)(C)C)c2n1.[Ir].
What is the InChIKey of [4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is YZTZRFFSQFHUJZ-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H34N3SSi.C13H24O2.Ir/c1-18-14-23(36(7,8)9)12-13-24(18)29-20(3)26-30(35-29)28(33-17-32-26)22-15-21-11-10-19(2)34-27(21)25(16-22)31(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-14,16-17H,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of [4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
[4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 913.34 g/mol, XLogP of 12.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-methylthieno[3,2-d]pyrimidin-6-yl]-3-methylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 177286185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).