(4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C57H48BF24IrNOP- — CID 11240378

IUPAC(4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.CC(C)(C)[P@@]1CCC[C@@H]1C1=N[C@@H](c2ccccc2)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.C17H24NOP.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;1-17(2,3)20-11-7-10-15(20)16-18-14(12-19-16)13-8-5-4-6-9-13;1-2-4-6-8-7-5-3-1;/h1-12H;4-6,8-9,14-15H,7,10-12H2,1-3H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;14-,15-,20+;;/m.1../s1
InChIKeyVWPBDZGFBDDEBJ-KGHYJIIQSA-N
MW1452.97 g/mol
LogP18.48
Rot. Bonds6

About (4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 11240378) has the molecular formula C57H48BF24IrNOP- and a molecular weight of 1452.97 g/mol. Its IUPAC name is (4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name(4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID11240378
Molecular FormulaC57H48BF24IrNOP-
Molecular Weight1452.97 g/mol
Exact Mass1453.28
IUPAC Name(4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.CC(C)(C)[P@@]1CCC[C@@H]1C1=N[C@@H](c2ccccc2)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.C17H24NOP.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;1-17(2,3)20-11-7-10-15(20)16-18-14(12-19-16)13-8-5-4-6-9-13;1-2-4-6-8-7-5-3-1;/h1-12H;4-6,8-9,14-15H,7,10-12H2,1-3H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;14-,15-,20+;;/m.1../s1
InChIKeyVWPBDZGFBDDEBJ-KGHYJIIQSA-N
XLogP18.48
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001452.97
LogP ≤ 518.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 11240378) is (4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for (4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C1=C\CC/C=C\CC/1.CC(C)(C)[P@@]1CCC[C@@H]1C1=N[C@@H](c2ccccc2)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 (4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is VWPBDZGFBDDEBJ-KGHYJIIQSA-N. The full InChI is InChI=1S/C32H12BF24.C17H24NOP.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;1-17(2,3)20-11-7-10-15(20)16-18-14(12-19-16)13-8-5-4-6-9-13;1-2-4-6-8-7-5-3-1;/h1-12H;4-6,8-9,14-15H,7,10-12H2,1-3H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;14-,15-,20+;;/m.1../s1.
What are the key properties of (4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1452.97 g/mol, XLogP of 18.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(1S,2R)-1-tert-butylphospholan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 11240378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).