1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

C46H58F2IrNO2S- — CID 176623308

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
SMILESCC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.Cc1c(CCC(F)F)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C29H26F2NS.C17H32O2.Ir/c1-17-18(10-12-25(30)31)9-11-22-23-13-14-32-26(28(23)33-27(17)22)20-15-19-7-5-6-8-21(19)24(16-20)29(2,3)4;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h5-9,11,13-14,16,25H,10,12H2,1-4H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;
InChIKeyNAWHUEZFDASYAY-XQKBYGRFSA-N
MW919.25 g/mol
LogP13.72
Rot. Bonds11

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (PubChem CID 176623308) has the molecular formula C46H58F2IrNO2S- and a molecular weight of 919.25 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
PubChem CID176623308
Molecular FormulaC46H58F2IrNO2S-
Molecular Weight919.25 g/mol
Exact Mass919.38
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
SMILESCC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.Cc1c(CCC(F)F)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C29H26F2NS.C17H32O2.Ir/c1-17-18(10-12-25(30)31)9-11-22-23-13-14-32-26(28(23)33-27(17)22)20-15-19-7-5-6-8-21(19)24(16-20)29(2,3)4;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h5-9,11,13-14,16,25H,10,12H2,1-4H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;
InChIKeyNAWHUEZFDASYAY-XQKBYGRFSA-N
XLogP13.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.25
LogP ≤ 513.72
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 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium with MolForge

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Related Compounds

tetrakis(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;3,7-diethyl-6-hydroxynon-5-en-4-one;6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium)
CID 158678695
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 176623350
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-methyl-7-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 167427659
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)-3-deuterio-7-(2,2-dimethylpropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164932033
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-tri(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542911
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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-fluoro-7-[2,4,6-tri(propan-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168736768
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542945
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-phenyl-di(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660336
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168852986
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599318

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[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 176623308) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.Cc1c(CCC(F)F)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The InChIKey is NAWHUEZFDASYAY-XQKBYGRFSA-N. The full InChI is InChI=1S/C29H26F2NS.C17H32O2.Ir/c1-17-18(10-12-25(30)31)9-11-22-23-13-14-32-26(28(23)33-27(17)22)20-15-19-7-5-6-8-21(19)24(16-20)29(2,3)4;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h5-9,11,13-14,16,25H,10,12H2,1-4H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium has a molecular weight of 919.25 g/mol, XLogP of 13.72, 11 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)-7-(3,3-difluoropropyl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is sourced from PubChem (CID 176623308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).