(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C67H54BF24IrNOP- — CID 121237582

IUPAC(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.CC(C)[C@H]1COC(C2=CCC[C@]23CCC=C3P(c2ccccc2)c2ccccc2)=N1.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.C27H30NOP.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;1-20(2)24-19-29-26(28-24)23-15-9-17-27(23)18-10-16-25(27)30(21-11-5-3-6-12-21)22-13-7-4-8-14-22;1-2-4-6-8-7-5-3-1;/h1-12H;3-8,11-16,20,24H,9-10,17-19H2,1-2H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;24-,27+;;/m.1../s1
InChIKeyZCNMTKVFUAFRHL-GAKNFCJRSA-N
MW1579.13 g/mol
LogP19.84
Rot. Bonds9

About (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 121237582) has the molecular formula C67H54BF24IrNOP- and a molecular weight of 1579.13 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID121237582
Molecular FormulaC67H54BF24IrNOP-
Molecular Weight1579.13 g/mol
Exact Mass1579.33
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.CC(C)[C@H]1COC(C2=CCC[C@]23CCC=C3P(c2ccccc2)c2ccccc2)=N1.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.C27H30NOP.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;1-20(2)24-19-29-26(28-24)23-15-9-17-27(23)18-10-16-25(27)30(21-11-5-3-6-12-21)22-13-7-4-8-14-22;1-2-4-6-8-7-5-3-1;/h1-12H;3-8,11-16,20,24H,9-10,17-19H2,1-2H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;24-,27+;;/m.1../s1
InChIKeyZCNMTKVFUAFRHL-GAKNFCJRSA-N
XLogP19.84
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001579.13
LogP ≤ 519.84
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 (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 121237582) is (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C1=C\CC/C=C\CC/1.CC(C)[C@H]1COC(C2=CCC[C@]23CCC=C3P(c2ccccc2)c2ccccc2)=N1.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;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is ZCNMTKVFUAFRHL-GAKNFCJRSA-N. The full InChI is InChI=1S/C32H12BF24.C27H30NOP.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;1-20(2)24-19-29-26(28-24)23-15-9-17-27(23)18-10-16-25(27)30(21-11-5-3-6-12-21)22-13-7-4-8-14-22;1-2-4-6-8-7-5-3-1;/h1-12H;3-8,11-16,20,24H,9-10,17-19H2,1-2H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;24-,27+;;/m.1../s1.
What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1579.13 g/mol, XLogP of 19.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[(5S)-9-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 121237582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).