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

C77H70BF24IrNO2P- — CID 73409324

IUPACcycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=CCCC=CCC1.CC1OC(c2ccccc2)=NC1C(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/C37H46NO2P.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;/h2-4,7-12,17-22,29,33-35H,5-6,13-16,23-28H2,1H3;1-12H;1-2,7-8H,3-6H2;/q;-1;;
InChIKeyLADOFGASZSKWMF-UHFFFAOYSA-N
MW1731.37 g/mol
LogP23.41
Rot. Bonds14

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

cycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 73409324) has the molecular formula C77H70BF24IrNO2P- and a molecular weight of 1731.37 g/mol. Its IUPAC name is cycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namecycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID73409324
Molecular FormulaC77H70BF24IrNO2P-
Molecular Weight1731.37 g/mol
Exact Mass1731.45
IUPAC Namecycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=CCCC=CCC1.CC1OC(c2ccccc2)=NC1C(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/C37H46NO2P.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;/h2-4,7-12,17-22,29,33-35H,5-6,13-16,23-28H2,1H3;1-12H;1-2,7-8H,3-6H2;/q;-1;;
InChIKeyLADOFGASZSKWMF-UHFFFAOYSA-N
XLogP23.41
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001731.37
LogP ≤ 523.41
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 cycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of cycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 73409324) is cycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for cycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for cycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C1=CCCC=CCC1.CC1OC(c2ccccc2)=NC1C(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 cycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is LADOFGASZSKWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46NO2P.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;/h2-4,7-12,17-22,29,33-35H,5-6,13-16,23-28H2,1H3;1-12H;1-2,7-8H,3-6H2;/q;-1;;.
What are the key properties of cycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
cycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1731.37 g/mol, XLogP of 23.41, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocta-1,5-diene;dicyclohexyl-[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxyphosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 73409324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).