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

C94H64B2F48Ir2N8-2 — CID 139148998

IUPACbis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
SMILESC1=C\CC/C=C\CC/1.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.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].[Ir].c1cnn(Cn2cccn2)c1.c1cnn(Cn2cccn2)c1
InChIInChI=1S/2C32H12BF24.2C8H12.2C7H8N4.2Ir/c2*34-25(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;2*1-2-4-6-8-7-5-3-1;2*1-3-8-10(5-1)7-11-6-2-4-9-11;;/h2*1-12H;2*1-2,7-8H,3-6H2;2*1-6H,7H2;;/q2*-1;;;;;;/b;;2*2-1-,8-7-;;;;
InChIKeyBJZVBOZLZAMDAK-JDQGRMCUSA-N
MW2623.56 g/mol
LogP28.94
Rot. Bonds12

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

bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (PubChem CID 139148998) has the molecular formula C94H64B2F48Ir2N8-2 and a molecular weight of 2623.56 g/mol. Its IUPAC name is bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).

Molecular Properties

Compound Namebis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
PubChem CID139148998
Molecular FormulaC94H64B2F48Ir2N8-2
Molecular Weight2623.56 g/mol
Exact Mass2624.39
IUPAC Namebis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
SMILESC1=C\CC/C=C\CC/1.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.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].[Ir].c1cnn(Cn2cccn2)c1.c1cnn(Cn2cccn2)c1
InChIInChI=1S/2C32H12BF24.2C8H12.2C7H8N4.2Ir/c2*34-25(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;2*1-2-4-6-8-7-5-3-1;2*1-3-8-10(5-1)7-11-6-2-4-9-11;;/h2*1-12H;2*1-2,7-8H,3-6H2;2*1-6H,7H2;;/q2*-1;;;;;;/b;;2*2-1-,8-7-;;;;
InChIKeyBJZVBOZLZAMDAK-JDQGRMCUSA-N
XLogP28.94
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms154
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002623.56
LogP ≤ 528.94
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'}

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Related Compounds

(1Z,5Z)-cycloocta-1,5-diene;1-(pyrazol-1-ylmethyl)pyrazole;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139148999
(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
(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
(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;4-[tri(pyrazol-1-yl)methyl]aniline
CID 139176013
bis((1Z,5Z)-cycloocta-1,5-diene);bis(rhodium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide);1-[1,6,6-tri(pyrazol-1-yl)hexyl]pyrazole
CID 139109177
bis((1Z,5Z)-cycloocta-1,5-diene);bis(dichloromethane);1-[[4-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole;bis(rhodium);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139157244
Copper(1+);bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole)
CID 5247499
Bis(acetonitrile);bis(1-[[3-[di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole);bis(nickel(2+));difluoride;ditetrafluoroborate
CID 139127279

Frequently Asked Questions

What is the IUPAC name of bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
The IUPAC name of bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (CID 139148998) is bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).
What is the SMILES notation for bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
The canonical SMILES for bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is C1=C\CC/C=C\CC/1.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.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].[Ir].c1cnn(Cn2cccn2)c1.c1cnn(Cn2cccn2)c1.
What is the InChIKey of bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
The InChIKey is BJZVBOZLZAMDAK-JDQGRMCUSA-N. The full InChI is InChI=1S/2C32H12BF24.2C8H12.2C7H8N4.2Ir/c2*34-25(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;2*1-2-4-6-8-7-5-3-1;2*1-3-8-10(5-1)7-11-6-2-4-9-11;;/h2*1-12H;2*1-2,7-8H,3-6H2;2*1-6H,7H2;;/q2*-1;;;;;;/b;;2*2-1-,8-7-;;;;.
What are the key properties of bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?
bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) has a molecular weight of 2623.56 g/mol, XLogP of 28.94, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1Z,5Z)-cycloocta-1,5-diene);bis(iridium);bis(1-(pyrazol-1-ylmethyl)pyrazole);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is sourced from PubChem (CID 139148998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).