7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C57H67F3IrNO2S- — CID 165172776

IUPAC7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(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(-c2ccc3c(c2)C(C)(C)c2cc(CC(C)(C)C(F)(F)F)ccc2-3)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C42H39F3NS.C15H28O2.Ir/c1-24-29-17-18-46-36(28-20-26-11-9-10-12-30(26)33(22-28)39(2,3)4)38(29)47-37(24)27-14-16-32-31-15-13-25(23-40(5,6)42(43,44)45)19-34(31)41(7,8)35(32)21-27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h9-19,21-22H,23H2,1-8H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyMQBCZQOBPQMFNU-SWPBDETKSA-N
MW1079.45 g/mol
LogP17.27
Rot. Bonds11

About 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 165172776) has the molecular formula C57H67F3IrNO2S- and a molecular weight of 1079.45 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID165172776
Molecular FormulaC57H67F3IrNO2S-
Molecular Weight1079.45 g/mol
Exact Mass1079.45
IUPAC Name7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(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(-c2ccc3c(c2)C(C)(C)c2cc(CC(C)(C)C(F)(F)F)ccc2-3)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C42H39F3NS.C15H28O2.Ir/c1-24-29-17-18-46-36(28-20-26-11-9-10-12-30(26)33(22-28)39(2,3)4)38(29)47-37(24)27-14-16-32-31-15-13-25(23-40(5,6)42(43,44)45)19-34(31)41(7,8)35(32)21-27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h9-19,21-22H,23H2,1-8H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyMQBCZQOBPQMFNU-SWPBDETKSA-N
XLogP17.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.45
LogP ≤ 517.27
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'}

Analyze 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium with MolForge

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Related Compounds

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 153474937
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153474943
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 154589437
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589467
8-(1-cyclopentylethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589533
4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589557
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

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 165172776) is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(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(-c2ccc3c(c2)C(C)(C)c2cc(CC(C)(C)C(F)(F)F)ccc2-3)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].
What is the InChIKey of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is MQBCZQOBPQMFNU-SWPBDETKSA-N. The full InChI is InChI=1S/C42H39F3NS.C15H28O2.Ir/c1-24-29-17-18-46-36(28-20-26-11-9-10-12-30(26)33(22-28)39(2,3)4)38(29)47-37(24)27-14-16-32-31-15-13-25(23-40(5,6)42(43,44)45)19-34(31)41(7,8)35(32)21-27;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h9-19,21-22H,23H2,1-8H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 1079.45 g/mol, XLogP of 17.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[9,9-dimethyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)fluoren-2-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 165172776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).