1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium

C51H63IrN3OS-2 — CID 172531762

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium
SMILESCC(C)(C)CN1C=CN(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[CH-]1.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C29H28NS.C22H35N2O.Ir/c1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-20(2,3)14-23-10-11-24(15-23)18-13-16(21(4,5)6)12-17(19(18)25)22(7,8)9;/h6-14,17-18H,15H2,1-5H3;10-13,15,25H,14H2,1-9H3;/q2*-1;
InChIKeyMVGWJTPKZQUCBN-UHFFFAOYSA-N
MW958.37 g/mol
LogP14.31
Rot. Bonds5

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium (PubChem CID 172531762) has the molecular formula C51H63IrN3OS-2 and a molecular weight of 958.37 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium
PubChem CID172531762
Molecular FormulaC51H63IrN3OS-2
Molecular Weight958.37 g/mol
Exact Mass958.43
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium
SMILESCC(C)(C)CN1C=CN(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[CH-]1.CC(C)Cc1cccc2c1sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C29H28NS.C22H35N2O.Ir/c1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-20(2,3)14-23-10-11-24(15-23)18-13-16(21(4,5)6)12-17(19(18)25)22(7,8)9;/h6-14,17-18H,15H2,1-5H3;10-13,15,25H,14H2,1-9H3;/q2*-1;
InChIKeyMVGWJTPKZQUCBN-UHFFFAOYSA-N
XLogP14.31
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.37
LogP ≤ 514.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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)-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-(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-1,1,1-trifluoro-6-hydroxy-7-methylnon-5-en-4-one;iridium
CID 172545433
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-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339190
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxy-2-methylnon-5-en-4-one;iridium
CID 154599389
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
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol
CID 164783123
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-(2-methylpropyl)-[1]benzoselenolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-ol;iridium
CID 167427606

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium (CID 172531762) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium is CC(C)(C)CN1C=CN(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[CH-]1.CC(C)Cc1cccc2c1sc1c(-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)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium?
The InChIKey is MVGWJTPKZQUCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28NS.C22H35N2O.Ir/c1-18(2)15-20-10-8-12-23-24-13-14-30-26(28(24)31-27(20)23)21-16-19-9-6-7-11-22(19)25(17-21)29(3,4)5;1-20(2,3)14-23-10-11-24(15-23)18-13-16(21(4,5)6)12-17(19(18)25)22(7,8)9;/h6-14,17-18H,15H2,1-5H3;10-13,15,25H,14H2,1-9H3;/q2*-1;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium has a molecular weight of 958.37 g/mol, XLogP of 14.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2,4-ditert-butyl-6-[3-(2,2-dimethylpropyl)-2H-imidazol-2-id-1-yl]phenol;iridium is sourced from PubChem (CID 172531762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).