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

C71H56BF24IrNOP- — CID 11251943

IUPAC[2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.FC(F)(F)c1ccc(C(F)(F)F)c([B-](c2cc(C(F)(F)F)ccc2C(F)(F)F)(c2cc(C(F)(F)F)ccc2C(F)(F)F)c2cc(C(F)(F)F)ccc2C(F)(F)F)c1.[Ir].c1ccc(P(c2ccccc2)c2ccccc2[C@@H]2COC(C34CC5CC(CC(C5)C3)C4)=N2)cc1
InChIInChI=1S/C32H12BF24.C31H32NOP.C8H12.Ir/c34-25(35,36)13-1-5-17(29(46,47)48)21(9-13)33(22-10-14(26(37,38)39)2-6-18(22)30(49,50)51,23-11-15(27(40,41)42)3-7-19(23)31(52,53)54)24-12-16(28(43,44)45)4-8-20(24)32(55,56)57;1-3-9-25(10-4-1)34(26-11-5-2-6-12-26)29-14-8-7-13-27(29)28-21-33-30(32-28)31-18-22-15-23(19-31)17-24(16-22)20-31;1-2-4-6-8-7-5-3-1;/h1-12H;1-14,22-24,28H,15-21H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;22?,23?,24?,28-,31?;;/m.0../s1
InChIKeyXMXXJPODEYSOFR-XRKXKASLSA-N
MW1629.19 g/mol
LogP20.02
Rot. Bonds9

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

[2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 11251943) has the molecular formula C71H56BF24IrNOP- and a molecular weight of 1629.19 g/mol. Its IUPAC name is [2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name[2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID11251943
Molecular FormulaC71H56BF24IrNOP-
Molecular Weight1629.19 g/mol
Exact Mass1629.34
IUPAC Name[2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.FC(F)(F)c1ccc(C(F)(F)F)c([B-](c2cc(C(F)(F)F)ccc2C(F)(F)F)(c2cc(C(F)(F)F)ccc2C(F)(F)F)c2cc(C(F)(F)F)ccc2C(F)(F)F)c1.[Ir].c1ccc(P(c2ccccc2)c2ccccc2[C@@H]2COC(C34CC5CC(CC(C5)C3)C4)=N2)cc1
InChIInChI=1S/C32H12BF24.C31H32NOP.C8H12.Ir/c34-25(35,36)13-1-5-17(29(46,47)48)21(9-13)33(22-10-14(26(37,38)39)2-6-18(22)30(49,50)51,23-11-15(27(40,41)42)3-7-19(23)31(52,53)54)24-12-16(28(43,44)45)4-8-20(24)32(55,56)57;1-3-9-25(10-4-1)34(26-11-5-2-6-12-26)29-14-8-7-13-27(29)28-21-33-30(32-28)31-18-22-15-23(19-31)17-24(16-22)20-31;1-2-4-6-8-7-5-3-1;/h1-12H;1-14,22-24,28H,15-21H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;22?,23?,24?,28-,31?;;/m.0../s1
InChIKeyXMXXJPODEYSOFR-XRKXKASLSA-N
XLogP20.02
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001629.19
LogP ≤ 520.02
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 [2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of [2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide (CID 11251943) is [2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for [2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for [2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide is C1=C\CC/C=C\CC/1.FC(F)(F)c1ccc(C(F)(F)F)c([B-](c2cc(C(F)(F)F)ccc2C(F)(F)F)(c2cc(C(F)(F)F)ccc2C(F)(F)F)c2cc(C(F)(F)F)ccc2C(F)(F)F)c1.[Ir].c1ccc(P(c2ccccc2)c2ccccc2[C@@H]2COC(C34CC5CC(CC(C5)C3)C4)=N2)cc1.
What is the InChIKey of [2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is XMXXJPODEYSOFR-XRKXKASLSA-N. The full InChI is InChI=1S/C32H12BF24.C31H32NOP.C8H12.Ir/c34-25(35,36)13-1-5-17(29(46,47)48)21(9-13)33(22-10-14(26(37,38)39)2-6-18(22)30(49,50)51,23-11-15(27(40,41)42)3-7-19(23)31(52,53)54)24-12-16(28(43,44)45)4-8-20(24)32(55,56)57;1-3-9-25(10-4-1)34(26-11-5-2-6-12-26)29-14-8-7-13-27(29)28-21-33-30(32-28)31-18-22-15-23(19-31)17-24(16-22)20-31;1-2-4-6-8-7-5-3-1;/h1-12H;1-14,22-24,28H,15-21H2;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;22?,23?,24?,28-,31?;;/m.0../s1.
What are the key properties of [2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide?
[2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1629.19 g/mol, XLogP of 20.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R)-2-(1-adamantyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]-diphenylphosphane;(1Z,5Z)-cycloocta-1,5-diene;iridium;tetrakis[2,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 11251943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).