[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C67H61BF24IrN2OP- — CID 11240399

IUPAC[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.CCc1ccccc1P(c1ccccc1CC)N1CCC[C@H]1C1=N[C@H](C(C)(C)C)CO1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C32H12BF24.C27H37N2OP.C8H12.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-6-20-13-8-10-16-23(20)31(24-17-11-9-14-21(24)7-2)29-18-12-15-22(29)26-28-25(19-30-26)27(3,4)5;1-2-4-6-8-7-5-3-1;/h1-12H;8-11,13-14,16-17,22,25H,6-7,12,15,18-19H2,1-5H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;22-,25-;;/m.0../s1
InChIKeyUOXYENGYVNLMSZ-FZJHWWNKSA-N
MW1600.19 g/mol
LogP19.35
Rot. Bonds10

About [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 11240399) has the molecular formula C67H61BF24IrN2OP- and a molecular weight of 1600.19 g/mol. Its IUPAC name is [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID11240399
Molecular FormulaC67H61BF24IrN2OP-
Molecular Weight1600.19 g/mol
Exact Mass1600.39
IUPAC Name[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.CCc1ccccc1P(c1ccccc1CC)N1CCC[C@H]1C1=N[C@H](C(C)(C)C)CO1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C32H12BF24.C27H37N2OP.C8H12.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-6-20-13-8-10-16-23(20)31(24-17-11-9-14-21(24)7-2)29-18-12-15-22(29)26-28-25(19-30-26)27(3,4)5;1-2-4-6-8-7-5-3-1;/h1-12H;8-11,13-14,16-17,22,25H,6-7,12,15,18-19H2,1-5H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;22-,25-;;/m.0../s1
InChIKeyUOXYENGYVNLMSZ-FZJHWWNKSA-N
XLogP19.35
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001600.19
LogP ≤ 519.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 11240399) is [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C1=C\CC/C=C\CC/1.CCc1ccccc1P(c1ccccc1CC)N1CCC[C@H]1C1=N[C@H](C(C)(C)C)CO1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Ir].
What is the InChIKey of [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is UOXYENGYVNLMSZ-FZJHWWNKSA-N. The full InChI is InChI=1S/C32H12BF24.C27H37N2OP.C8H12.Ir/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-6-20-13-8-10-16-23(20)31(24-17-11-9-14-21(24)7-2)29-18-12-15-22(29)26-28-25(19-30-26)27(3,4)5;1-2-4-6-8-7-5-3-1;/h1-12H;8-11,13-14,16-17,22,25H,6-7,12,15,18-19H2,1-5H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;22-,25-;;/m.0../s1.
What are the key properties of [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
[(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1600.19 g/mol, XLogP of 19.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]pyrrolidin-1-yl]-bis(2-ethylphenyl)phosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 11240399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).