4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium

C48H67IrN2O2SSi2- — CID 168731005

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium
SMILESCC(C)(C)Cc1ccc(-c2nc3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3s2)cc1.CC(C)(C[Si](C)(C)C)C(=O)/C=C(\O)C(C)(C)C[Si](C)(C)C.[Ir]
InChIInChI=1S/C31H31N2S.C17H36O2Si2.Ir/c1-30(2,3)19-20-11-13-21(14-12-20)29-33-26-15-16-32-27(28(26)34-29)23-17-22-9-7-8-10-24(22)25(18-23)31(4,5)6;1-16(2,12-20(5,6)7)14(18)11-15(19)17(3,4)13-21(8,9)10;/h7-16,18H,19H2,1-6H3;11,18H,12-13H2,1-10H3;/q-1;;/b;14-11-;
InChIKeyRJHBZRMQHBYIGJ-CKWHXWLXSA-N
MW984.53 g/mol
LogP14.59
Rot. Bonds10

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium (PubChem CID 168731005) has the molecular formula C48H67IrN2O2SSi2- and a molecular weight of 984.53 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium
PubChem CID168731005
Molecular FormulaC48H67IrN2O2SSi2-
Molecular Weight984.53 g/mol
Exact Mass984.41
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium
SMILESCC(C)(C)Cc1ccc(-c2nc3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3s2)cc1.CC(C)(C[Si](C)(C)C)C(=O)/C=C(\O)C(C)(C)C[Si](C)(C)C.[Ir]
InChIInChI=1S/C31H31N2S.C17H36O2Si2.Ir/c1-30(2,3)19-20-11-13-21(14-12-20)29-33-26-15-16-32-27(28(26)34-29)23-17-22-9-7-8-10-24(22)25(18-23)31(4,5)6;1-16(2,12-20(5,6)7)14(18)11-15(19)17(3,4)13-21(8,9)10;/h7-16,18H,19H2,1-6H3;11,18H,12-13H2,1-10H3;/q-1;;/b;14-11-;
InChIKeyRJHBZRMQHBYIGJ-CKWHXWLXSA-N
XLogP14.59
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.53
LogP ≤ 514.59
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

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-3-isocyanothieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164783393
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-phenyl-[1,3]thiazolo[5,4-c]pyridine;iridium;2-methyl-1H-imidazo[5,1-b][1,3]benzoxazol-2-ium-1-id-8-ol
CID 176588712
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 165172778
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
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-6-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717962
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718521
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 170678902
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 166026574
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599323
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridin-3-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703080
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-[4-(2,2-dimethylpropyl)phenyl]phenyl]-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165160657
2-(1-benzofuran-3-yl)-7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718216

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium (CID 168731005) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium.
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium is CC(C)(C)Cc1ccc(-c2nc3ccnc(-c4[c-]c5ccccc5c(C(C)(C)C)c4)c3s2)cc1.CC(C)(C[Si](C)(C)C)C(=O)/C=C(\O)C(C)(C)C[Si](C)(C)C.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium?
The InChIKey is RJHBZRMQHBYIGJ-CKWHXWLXSA-N. The full InChI is InChI=1S/C31H31N2S.C17H36O2Si2.Ir/c1-30(2,3)19-20-11-13-21(14-12-20)29-33-26-15-16-32-27(28(26)34-29)23-17-22-9-7-8-10-24(22)25(18-23)31(4,5)6;1-16(2,12-20(5,6)7)14(18)11-15(19)17(3,4)13-21(8,9)10;/h7-16,18H,19H2,1-6H3;11,18H,12-13H2,1-10H3;/q-1;;/b;14-11-;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium has a molecular weight of 984.53 g/mol, XLogP of 14.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]-[1,3]thiazolo[5,4-c]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethyl-1,7-bis(trimethylsilyl)hept-4-en-3-one;iridium is sourced from PubChem (CID 168731005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).