[3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C43H57IrN2O2SSi- — CID 170932091

IUPAC[3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c(C(C)(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c([Si](C)(C)C)c3)ncnc12.[Ir]
InChIInChI=1S/C28H29N2SSi.C15H28O2.Ir/c1-17-22(28(2,3)4)13-12-21-25-27(31-26(17)21)24(29-16-30-25)19-14-18-10-8-9-11-20(18)23(15-19)32(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-13,15-16H,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyLOPQNFJUENXSHO-SWPBDETKSA-N
MW886.31 g/mol
LogP12.26
Rot. Bonds9

About [3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

[3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 170932091) has the molecular formula C43H57IrN2O2SSi- and a molecular weight of 886.31 g/mol. Its IUPAC name is [3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name[3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID170932091
Molecular FormulaC43H57IrN2O2SSi-
Molecular Weight886.31 g/mol
Exact Mass886.35
IUPAC Name[3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c(C(C)(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c([Si](C)(C)C)c3)ncnc12.[Ir]
InChIInChI=1S/C28H29N2SSi.C15H28O2.Ir/c1-17-22(28(2,3)4)13-12-21-25-27(31-26(17)21)24(29-16-30-25)19-14-18-10-8-9-11-20(18)23(15-19)32(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-13,15-16H,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyLOPQNFJUENXSHO-SWPBDETKSA-N
XLogP12.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.31
LogP ≤ 512.26
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methyl-6-(2,4,6-trimethylphenyl)thieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 164703057
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[3-[7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-4H-naphthalen-4-id-1-yl]-tri(propan-2-yl)silane;iridium
CID 176855320
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581267
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581250
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581424
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;13-[4-(2-methylpropyl)-1H-naphthalen-1-id-2-yl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 168816370
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816261
bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-6-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-7-methylthieno[3,2-d]pyrimidine;tetrakis(iridium)
CID 163493013
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane
CID 162482625
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354621
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-3-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717844

Frequently Asked Questions

What is the IUPAC name of [3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of [3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 170932091) is [3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for [3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for [3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c(C(C)(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c([Si](C)(C)C)c3)ncnc12.[Ir].
What is the InChIKey of [3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is LOPQNFJUENXSHO-SWPBDETKSA-N. The full InChI is InChI=1S/C28H29N2SSi.C15H28O2.Ir/c1-17-22(28(2,3)4)13-12-21-25-27(31-26(17)21)24(29-16-30-25)19-14-18-10-8-9-11-20(18)23(15-19)32(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-13,15-16H,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of [3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
[3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 886.31 g/mol, XLogP of 12.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-tert-butyl-6-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 170932091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).