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

C48H36BF24Ir- — CID 71310531

IUPACbis((1Z,5Z)-cycloocta-1,5-diene);iridium;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.[Ir]
InChIInChI=1S/C32H12BF24.2C8H12.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;2*1-2-4-6-8-7-5-3-1;/h1-12H;2*1-2,7-8H,3-6H2;/q-1;;;/b;2*2-1-,8-7-;
InChIKeyZFOUGNAJKPZBPO-AUUWQFPRSA-N
MW1271.80 g/mol
LogP16.56
Rot. Bonds4

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

bis((1Z,5Z)-cycloocta-1,5-diene);iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 71310531) has the molecular formula C48H36BF24Ir- and a molecular weight of 1271.80 g/mol. Its IUPAC name is bis((1Z,5Z)-cycloocta-1,5-diene);iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namebis((1Z,5Z)-cycloocta-1,5-diene);iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID71310531
Molecular FormulaC48H36BF24Ir-
Molecular Weight1271.80 g/mol
Exact Mass1272.22
IUPAC Namebis((1Z,5Z)-cycloocta-1,5-diene);iridium;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.[Ir]
InChIInChI=1S/C32H12BF24.2C8H12.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;2*1-2-4-6-8-7-5-3-1;/h1-12H;2*1-2,7-8H,3-6H2;/q-1;;;/b;2*2-1-,8-7-;
InChIKeyZFOUGNAJKPZBPO-AUUWQFPRSA-N
XLogP16.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001271.80
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((1Z,5Z)-cycloocta-1,5-diene);iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of bis((1Z,5Z)-cycloocta-1,5-diene);iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 71310531) is bis((1Z,5Z)-cycloocta-1,5-diene);iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for bis((1Z,5Z)-cycloocta-1,5-diene);iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for bis((1Z,5Z)-cycloocta-1,5-diene);iridium;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.[Ir].
What is the InChIKey of bis((1Z,5Z)-cycloocta-1,5-diene);iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is ZFOUGNAJKPZBPO-AUUWQFPRSA-N. The full InChI is InChI=1S/C32H12BF24.2C8H12.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;2*1-2-4-6-8-7-5-3-1;/h1-12H;2*1-2,7-8H,3-6H2;/q-1;;;/b;2*2-1-,8-7-;.
What are the key properties of bis((1Z,5Z)-cycloocta-1,5-diene);iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
bis((1Z,5Z)-cycloocta-1,5-diene);iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1271.80 g/mol, XLogP of 16.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1Z,5Z)-cycloocta-1,5-diene);iridium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 71310531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).