(1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C60H42BF24IrN8- — CID 139157245

About (1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139157245) has the molecular formula C60H42BF24IrN8- and a molecular weight of 1534.03 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: (1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139157245
• Molecular Formula: C60H42BF24IrN8-
• Molecular Weight: 1534.03 g/mol
• Exact Mass: 1534.29
• IUPAC Name: (1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: C1=C\CC/C=C\CC/1.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].c1cc(C(n2cccn2)n2cccn2)cc(C(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C32H12BF24.C20H18N8.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;1-6-17(19(25-12-2-8-21-25)26-13-3-9-22-26)16-18(7-1)20(27-14-4-10-23-27)28-15-5-11-24-28;1-2-4-6-8-7-5-3-1;/h1-12H;1-16,19-20H;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-
• InChIKey: NOFVBVZIGPRYML-KEUNEWJHSA-N
• XLogP: 16.55
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1534.03
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139157245) is (1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for (1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C1=C\CC/C=C\CC/1.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].c1cc(C(n2cccn2)n2cccn2)cc(C(n2cccn2)n2cccn2)c1.

What is the InChIKey of (1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is NOFVBVZIGPRYML-KEUNEWJHSA-N. The full InChI is InChI=1S/C32H12BF24.C20H18N8.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;1-6-17(19(25-12-2-8-21-25)26-13-3-9-22-26)16-18(7-1)20(27-14-4-10-23-27)28-15-5-11-24-28;1-2-4-6-8-7-5-3-1;/h1-12H;1-16,19-20H;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;.

What are the key properties of (1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

(1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1534.03 g/mol, XLogP of 16.55, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,5Z)-cycloocta-1,5-diene;1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139157245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).