(1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C68H46BF24IrN8- — CID 139157243

IUPAC(1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=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)c2cc3c(C(n4cccn4)n4cccn4)cccc3cc2c1
InChIInChI=1S/C32H12BF24.C28H22N8.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;1-7-21-19-22-8-2-10-24(28(35-17-5-13-31-35)36-18-6-14-32-36)26(22)20-25(21)23(9-1)27(33-15-3-11-29-33)34-16-4-12-30-34;1-2-4-6-8-7-5-3-1;/h1-12H;1-20,27-28H;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;
InChIKeyFBKLAWWMJCJOQM-KEUNEWJHSA-N
MW1634.15 g/mol
LogP18.85
Rot. Bonds10

About (1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

(1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139157243) has the molecular formula C68H46BF24IrN8- and a molecular weight of 1634.15 g/mol. Its IUPAC name is (1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name(1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139157243
Molecular FormulaC68H46BF24IrN8-
Molecular Weight1634.15 g/mol
Exact Mass1634.32
IUPAC Name(1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1=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)c2cc3c(C(n4cccn4)n4cccn4)cccc3cc2c1
InChIInChI=1S/C32H12BF24.C28H22N8.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;1-7-21-19-22-8-2-10-24(28(35-17-5-13-31-35)36-18-6-14-32-36)26(22)20-25(21)23(9-1)27(33-15-3-11-29-33)34-16-4-12-30-34;1-2-4-6-8-7-5-3-1;/h1-12H;1-20,27-28H;1-2,7-8H,3-6H2;/q-1;;;/b;;2-1-,8-7-;
InChIKeyFBKLAWWMJCJOQM-KEUNEWJHSA-N
XLogP18.85
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001634.15
LogP ≤ 518.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of (1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139157243) is (1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-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-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for (1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-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)c2cc3c(C(n4cccn4)n4cccn4)cccc3cc2c1.
What is the InChIKey of (1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is FBKLAWWMJCJOQM-KEUNEWJHSA-N. The full InChI is InChI=1S/C32H12BF24.C28H22N8.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;1-7-21-19-22-8-2-10-24(28(35-17-5-13-31-35)36-18-6-14-32-36)26(22)20-25(21)23(9-1)27(33-15-3-11-29-33)34-16-4-12-30-34;1-2-4-6-8-7-5-3-1;/h1-12H;1-20,27-28H;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-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
(1Z,5Z)-cycloocta-1,5-diene;1-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1634.15 g/mol, XLogP of 18.85, 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-[[8-[di(pyrazol-1-yl)methyl]anthracen-1-yl]-pyrazol-1-ylmethyl]pyrazole;iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139157243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).