5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium

C53H44F6IrN4S-2 — CID 171051776

IUPAC5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
SMILESCC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2nc(-c4ccc(C(F)(F)C(F)(F)F)cc4)ccc23)nc2ccccc21.[Ir]
InChIInChI=1S/C38H29F5N3S.C15H15FN.Ir/c1-21(2)25-9-7-10-26(22(3)4)33(25)46-32-14-6-5-13-31(32)44-35(46)29-12-8-11-27-28-19-20-30(45-36(28)47-34(27)29)23-15-17-24(18-16-23)37(39,40)38(41,42)43;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h5-11,13-22H,1-4H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyMQKFQKOZJAFYOX-UHFFFAOYSA-N
MW1075.23 g/mol
LogP15.81
Rot. Bonds7

About 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium

5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium (PubChem CID 171051776) has the molecular formula C53H44F6IrN4S-2 and a molecular weight of 1075.23 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

Compound Name5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
PubChem CID171051776
Molecular FormulaC53H44F6IrN4S-2
Molecular Weight1075.23 g/mol
Exact Mass1075.28
IUPAC Name5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
SMILESCC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2nc(-c4ccc(C(F)(F)C(F)(F)F)cc4)ccc23)nc2ccccc21.[Ir]
InChIInChI=1S/C38H29F5N3S.C15H15FN.Ir/c1-21(2)25-9-7-10-26(22(3)4)33(25)46-32-14-6-5-13-31(32)44-35(46)29-12-8-11-27-28-19-20-30(45-36(28)47-34(27)29)23-15-17-24(18-16-23)37(39,40)38(41,42)43;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h5-11,13-22H,1-4H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyMQKFQKOZJAFYOX-UHFFFAOYSA-N
XLogP15.81
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.23
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-[10-(2,6-Difluoro-3-pyridinyl)anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
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CID 134389153
4-[4-[7-(2,6-Difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 134389155
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11-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3-thia-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene
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[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;1-(2,5-diphenylphenyl)-7-fluoro-2-[8-[4-(trifluoromethyl)phenyl]-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium
CID 156659137

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?
The IUPAC name of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium (CID 171051776) is 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium.
What is the SMILES notation for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?
The canonical SMILES for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium is CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2sc2nc(-c4ccc(C(F)(F)C(F)(F)F)cc4)ccc23)nc2ccccc21.[Ir].
What is the InChIKey of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?
The InChIKey is MQKFQKOZJAFYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29F5N3S.C15H15FN.Ir/c1-21(2)25-9-7-10-26(22(3)4)33(25)46-32-14-6-5-13-31(32)44-35(46)29-12-8-11-27-28-19-20-30(45-36(28)47-34(27)29)23-15-17-24(18-16-23)37(39,40)38(41,42)43;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h5-11,13-22H,1-4H3;4,6-10H,1-3H3;/q2*-1;.
What are the key properties of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?
5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium has a molecular weight of 1075.23 g/mol, XLogP of 15.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 171051776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).