(1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C77H58BF24IrNO2P- — CID 71310730

IUPAC(1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.C[C@H]1OC(c2ccccc2)=N[C@H]1C(Cc1ccccc1)(Cc1ccccc1)OP(c1ccccc1)c1ccccc1.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/C37H34NO2P.C32H12BF24.C8H12.Ir/c1-29-35(38-36(39-29)32-21-11-4-12-22-32)37(27-30-17-7-2-8-18-30,28-31-19-9-3-10-20-31)40-41(33-23-13-5-14-24-33)34-25-15-6-16-26-34;34-25(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;1-2-4-6-8-7-5-3-1;/h2-26,29,35H,27-28H2,1H3;1-12H;1-2,7-8H,3-6H2;/q;-1;;/b;;2-1-,8-7-;/t29-,35-;;;/m1.../s1
InChIKeyOYQSQQMXRUOJGB-XCHXSORBSA-N
MW1719.27 g/mol
LogP21.39
Rot. Bonds14

About (1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 71310730) has the molecular formula C77H58BF24IrNO2P- and a molecular weight of 1719.27 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID71310730
Molecular FormulaC77H58BF24IrNO2P-
Molecular Weight1719.27 g/mol
Exact Mass1719.35
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.C[C@H]1OC(c2ccccc2)=N[C@H]1C(Cc1ccccc1)(Cc1ccccc1)OP(c1ccccc1)c1ccccc1.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/C37H34NO2P.C32H12BF24.C8H12.Ir/c1-29-35(38-36(39-29)32-21-11-4-12-22-32)37(27-30-17-7-2-8-18-30,28-31-19-9-3-10-20-31)40-41(33-23-13-5-14-24-33)34-25-15-6-16-26-34;34-25(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;1-2-4-6-8-7-5-3-1;/h2-26,29,35H,27-28H2,1H3;1-12H;1-2,7-8H,3-6H2;/q;-1;;/b;;2-1-,8-7-;/t29-,35-;;;/m1.../s1
InChIKeyOYQSQQMXRUOJGB-XCHXSORBSA-N
XLogP21.39
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001719.27
LogP ≤ 521.39
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'}

Analyze (1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 71310730) is (1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C1=C\CC/C=C\CC/1.C[C@H]1OC(c2ccccc2)=N[C@H]1C(Cc1ccccc1)(Cc1ccccc1)OP(c1ccccc1)c1ccccc1.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 (1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is OYQSQQMXRUOJGB-XCHXSORBSA-N. The full InChI is InChI=1S/C37H34NO2P.C32H12BF24.C8H12.Ir/c1-29-35(38-36(39-29)32-21-11-4-12-22-32)37(27-30-17-7-2-8-18-30,28-31-19-9-3-10-20-31)40-41(33-23-13-5-14-24-33)34-25-15-6-16-26-34;34-25(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;1-2-4-6-8-7-5-3-1;/h2-26,29,35H,27-28H2,1H3;1-12H;1-2,7-8H,3-6H2;/q;-1;;/b;;2-1-,8-7-;/t29-,35-;;;/m1.../s1.
What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1719.27 g/mol, XLogP of 21.39, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-cycloocta-1,5-diene;iridium;[2-[(4R,5R)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 71310730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).