[3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C43H52IrN3O3SSi- — CID 171745990

IUPAC[3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1nnc(-c2ccc3c(c2)oc2c(-c4[c-]c5ccccc5c([Si](C)(C)C)c4)nccc23)s1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H28N3OSSi.C13H24O2.Ir/c1-30(2,3)29-33-32-28(35-29)19-11-12-22-23-13-14-31-26(27(23)34-24(22)16-19)20-15-18-9-7-8-10-21(18)25(17-20)36(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-14,16-17H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMQSHXKSLKYAPNB-DZTQYQPZSA-N
MW911.28 g/mol
LogP11.83
Rot. Bonds10

About [3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

[3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 171745990) has the molecular formula C43H52IrN3O3SSi- and a molecular weight of 911.28 g/mol. Its IUPAC name is [3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name[3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID171745990
Molecular FormulaC43H52IrN3O3SSi-
Molecular Weight911.28 g/mol
Exact Mass911.31
IUPAC Name[3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)(C)c1nnc(-c2ccc3c(c2)oc2c(-c4[c-]c5ccccc5c([Si](C)(C)C)c4)nccc23)s1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H28N3OSSi.C13H24O2.Ir/c1-30(2,3)29-33-32-28(35-29)19-11-12-22-23-13-14-31-26(27(23)34-24(22)16-19)20-15-18-9-7-8-10-21(18)25(17-20)36(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-14,16-17H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyMQSHXKSLKYAPNB-DZTQYQPZSA-N
XLogP11.83
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.28
LogP ≤ 511.83
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium with MolForge

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Related Compounds

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4,6-trimethylphenyl)-[1]benzofuro[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852938
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[3-[8-methyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]silane
CID 170932064
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylsilane;iridium
CID 170932116
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[7-(3,3,3-trifluoro-2,2-dimethylpropyl)dibenzofuran-3-yl]furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660693
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(4-tert-butylphenyl)-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703159
6-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165172737
2-[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)isoquinolin-6-yl]-4-methyl-1,3-thiazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156665247
[3-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]pyridin-2-yl]-5-trimethylsilylphenyl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660672
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6-tetramethyl-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176779859
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 177073356
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;trimethyl-[6-(4-trimethylsilyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]silane
CID 177122616

Frequently Asked Questions

What is the IUPAC name of [3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of [3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 171745990) is [3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for [3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for [3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1nnc(-c2ccc3c(c2)oc2c(-c4[c-]c5ccccc5c([Si](C)(C)C)c4)nccc23)s1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of [3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is MQSHXKSLKYAPNB-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H28N3OSSi.C13H24O2.Ir/c1-30(2,3)29-33-32-28(35-29)19-11-12-22-23-13-14-31-26(27(23)34-24(22)16-19)20-15-18-9-7-8-10-21(18)25(17-20)36(4,5)6;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-14,16-17H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of [3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
[3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 911.28 g/mol, XLogP of 11.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 171745990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).