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

C66H48BF24IrNOPS- — CID 11170887

IUPAC(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.CC(C)[C@H]1COC(c2c(P(c3ccccc3)c3ccccc3)sc3ccccc23)=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.C26H24NOPS.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;1-18(2)22-17-28-25(27-22)24-21-15-9-10-16-23(21)30-26(24)29(19-11-5-3-6-12-19)20-13-7-4-8-14-20;1-2-4-6-8-7-5-3-1;/h1-12H;3-16,18,22H,17H2,1-2H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;22-;;/m.1../s1
InChIKeyCWQXZECLIHEIEX-WLQGVVTISA-N
MW1593.14 g/mol
LogP19.35
Rot. Bonds9

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

(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 11170887) has the molecular formula C66H48BF24IrNOPS- and a molecular weight of 1593.14 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID11170887
Molecular FormulaC66H48BF24IrNOPS-
Molecular Weight1593.14 g/mol
Exact Mass1593.25
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=C\CC/C=C\CC/1.CC(C)[C@H]1COC(c2c(P(c3ccccc3)c3ccccc3)sc3ccccc23)=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.C26H24NOPS.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;1-18(2)22-17-28-25(27-22)24-21-15-9-10-16-23(21)30-26(24)29(19-11-5-3-6-12-19)20-13-7-4-8-14-20;1-2-4-6-8-7-5-3-1;/h1-12H;3-16,18,22H,17H2,1-2H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;22-;;/m.1../s1
InChIKeyCWQXZECLIHEIEX-WLQGVVTISA-N
XLogP19.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001593.14
LogP ≤ 519.35
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;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;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;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 11170887) is (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C1=C\CC/C=C\CC/1.CC(C)[C@H]1COC(c2c(P(c3ccccc3)c3ccccc3)sc3ccccc23)=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-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is CWQXZECLIHEIEX-WLQGVVTISA-N. The full InChI is InChI=1S/C32H12BF24.C26H24NOPS.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;1-18(2)22-17-28-25(27-22)24-21-15-9-10-16-23(21)30-26(24)29(19-11-5-3-6-12-19)20-13-7-4-8-14-20;1-2-4-6-8-7-5-3-1;/h1-12H;3-16,18,22H,17H2,1-2H3;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;/t;22-;;/m.1../s1.
What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(1Z,5Z)-cycloocta-1,5-diene;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1593.14 g/mol, XLogP of 19.35, 9 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;diphenyl-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1-benzothiophen-2-yl]phosphane;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 11170887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).