1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium

C47H52F6IrNO2S- — CID 156621931

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium
SMILESCC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.O=C(/C=C(\O)C1(C(F)(F)F)CCCCC1)C1(C(F)(F)F)CCCCC1.[Ir]
InChIInChI=1S/C30H30NS.C17H22F6O2.Ir/c1-29(2,3)18-20-11-9-13-23-24-14-15-31-26(28(24)32-27(20)23)21-16-19-10-7-8-12-22(19)25(17-21)30(4,5)6;18-16(19,20)14(7-3-1-4-8-14)12(24)11-13(25)15(17(21,22)23)9-5-2-6-10-15;/h7-15,17H,18H2,1-6H3;11,24H,1-10H2;/q-1;;/b;12-11-;
InChIKeyKDPWRORMFHUGHZ-SWPBDETKSA-N
MW1001.21 g/mol
LogP14.98
Rot. Bonds5

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium (PubChem CID 156621931) has the molecular formula C47H52F6IrNO2S- and a molecular weight of 1001.21 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium
PubChem CID156621931
Molecular FormulaC47H52F6IrNO2S-
Molecular Weight1001.21 g/mol
Exact Mass1001.33
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium
SMILESCC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.O=C(/C=C(\O)C1(C(F)(F)F)CCCCC1)C1(C(F)(F)F)CCCCC1.[Ir]
InChIInChI=1S/C30H30NS.C17H22F6O2.Ir/c1-29(2,3)18-20-11-9-13-23-24-14-15-31-26(28(24)32-27(20)23)21-16-19-10-7-8-12-22(19)25(17-21)30(4,5)6;18-16(19,20)14(7-3-1-4-8-14)12(24)11-13(25)15(17(21,22)23)9-5-2-6-10-15;/h7-15,17H,18H2,1-6H3;11,24H,1-10H2;/q-1;;/b;12-11-;
InChIKeyKDPWRORMFHUGHZ-SWPBDETKSA-N
XLogP14.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.21
LogP ≤ 514.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[4-[3-[[2-[3,5-Bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid
CID 118884298
2-[4-[3-[[3-[3,5-Bis(trifluoromethyl)phenyl]-3-methyl-2-oxobutyl]amino]-2-(4-fluoro-2-methylphenyl)thieno[2,3-c]pyridin-7-yl]cyclohexyl]acetic acid
CID 140296907
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599294
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599309
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599315
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599328
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599341
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-[1]benzothiolo[2,3-c]pyridine;iridium;(Z)-1,1,1-trifluoro-2-hydroxy-6-methylhept-2-en-4-one
CID 154599386
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 154599414
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;8-methyl-1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599418
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599427
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-[4-(3-methylpentan-3-yl)-1H-naphthalen-1-id-2-yl]-8-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 154599447

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium (CID 156621931) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium is CC(C)(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.O=C(/C=C(\O)C1(C(F)(F)F)CCCCC1)C1(C(F)(F)F)CCCCC1.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium?
The InChIKey is KDPWRORMFHUGHZ-SWPBDETKSA-N. The full InChI is InChI=1S/C30H30NS.C17H22F6O2.Ir/c1-29(2,3)18-20-11-9-13-23-24-14-15-31-26(28(24)32-27(20)23)21-16-19-10-7-8-12-22(19)25(17-21)30(4,5)6;18-16(19,20)14(7-3-1-4-8-14)12(24)11-13(25)15(17(21,22)23)9-5-2-6-10-15;/h7-15,17H,18H2,1-6H3;11,24H,1-10H2;/q-1;;/b;12-11-;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium has a molecular weight of 1001.21 g/mol, XLogP of 14.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3-hydroxy-1,3-bis[1-(trifluoromethyl)cyclohexyl]prop-2-en-1-one;iridium is sourced from PubChem (CID 156621931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).