1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium

C44H43FIrN2S-2 — CID 169301129

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium
SMILESCc1c(CC(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncc(C)c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)cc2)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C31H32NS.C13H11FN.Ir/c1-18(2)14-21-12-13-25-27-19(3)17-32-28(30(27)33-29(25)20(21)4)23-15-22-10-8-9-11-24(22)26(16-23)31(5,6)7;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h8-13,16-18H,14H2,1-7H3;3,5-8H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyBBMDHZCJCWWQCG-RUHQGNAASA-N
MW849.16 g/mol
LogP12.48
Rot. Bonds6

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium (PubChem CID 169301129) has the molecular formula C44H43FIrN2S-2 and a molecular weight of 849.16 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium
PubChem CID169301129
Molecular FormulaC44H43FIrN2S-2
Molecular Weight849.16 g/mol
Exact Mass849.31
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium
SMILESCc1c(CC(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncc(C)c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)cc2)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C31H32NS.C13H11FN.Ir/c1-18(2)14-21-12-13-25-27-19(3)17-32-28(30(27)33-29(25)20(21)4)23-15-22-10-8-9-11-24(22)26(16-23)31(5,6)7;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h8-13,16-18H,14H2,1-7H3;3,5-8H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyBBMDHZCJCWWQCG-RUHQGNAASA-N
XLogP12.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.16
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-methyl-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;2-[3,5-dimethyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-5-(trifluoromethyl)pyridine;iridium
CID 169301248
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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-1,1,1-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;iridium
CID 172545433
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171439173
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)-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
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-ethyl-3-hydroxy-1-trifluorosilylhex-2-en-1-one;iridium
CID 166035029
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516
1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium
CID 169301258
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
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
(Z)-1-(3-tert-butyl-2H-benzimidazol-2-id-1-yl)-3,3-dimethylbut-1-en-2-ol;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 172531765

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium (CID 169301129) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium is Cc1c(CC(C)C)ccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)ncc(C)c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)cc2)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium?
The InChIKey is BBMDHZCJCWWQCG-RUHQGNAASA-N. The full InChI is InChI=1S/C31H32NS.C13H11FN.Ir/c1-18(2)14-21-12-13-25-27-19(3)17-32-28(30(27)33-29(25)20(21)4)23-15-22-10-8-9-11-24(22)26(16-23)31(5,6)7;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h8-13,16-18H,14H2,1-7H3;3,5-8H,1-2H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium has a molecular weight of 849.16 g/mol, XLogP of 12.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 169301129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).