bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium)

C33H36F6Ir2N4O4-2 — CID 158704011

IUPACbis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium)
SMILESCC(=O)C=C(C)O.CCCCn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.CCCCn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.[Ir].[Ir]
InChIInChI=1S/2C14H14F3N2O.C5H8O2.2Ir/c2*1-2-3-9-19-10-8-18-13(19)11-4-6-12(7-5-11)20-14(15,16)17;1-4(6)3-5(2)7;;/h2*4,6-8,10H,2-3,9H2,1H3;3,6H,1-2H3;;/q2*-1;;;
InChIKeyAWDYQLHFPBYPPF-UHFFFAOYSA-N
MW1051.10 g/mol
LogP9.13
Rot. Bonds11

About bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium)

bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium) (PubChem CID 158704011) has the molecular formula C33H36F6Ir2N4O4-2 and a molecular weight of 1051.10 g/mol. Its IUPAC name is bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium).

Molecular Properties

Compound Namebis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium)
PubChem CID158704011
Molecular FormulaC33H36F6Ir2N4O4-2
Molecular Weight1051.10 g/mol
Exact Mass1052.19
IUPAC Namebis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium)
SMILESCC(=O)C=C(C)O.CCCCn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.CCCCn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.[Ir].[Ir]
InChIInChI=1S/2C14H14F3N2O.C5H8O2.2Ir/c2*1-2-3-9-19-10-8-18-13(19)11-4-6-12(7-5-11)20-14(15,16)17;1-4(6)3-5(2)7;;/h2*4,6-8,10H,2-3,9H2,1H3;3,6H,1-2H3;;/q2*-1;;;
InChIKeyAWDYQLHFPBYPPF-UHFFFAOYSA-N
XLogP9.13
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.10
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bis(2-(6,6-difluorocyclohexen-1-yl)-1-methylimidazole);bis(4-hydroxypent-3-en-2-ylideneoxidanium);bis(iridium)
CID 160270600
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-methoxybenzene-6-id-1-yl)-1-methylimidazole
CID 57596154
(Z)-4-hydroxypent-3-en-2-one;iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;cyanide
CID 57973054
2-(2,4-dimethoxybenzene-6-id-1-yl)-1-methylimidazol-1-ium-3-ide;(Z)-4-hydroxy-3-methylpent-3-en-2-one;platinum(2+)
CID 59661451
Iridium(3+);tris(2-(2-methoxybenzene-6-id-1-yl)-1-methylimidazole)
CID 59661543

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium)?
The IUPAC name of bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium) (CID 158704011) is bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium).
What is the SMILES notation for bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium)?
The canonical SMILES for bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium) is CC(=O)C=C(C)O.CCCCn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.CCCCn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.[Ir].[Ir].
What is the InChIKey of bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium)?
The InChIKey is AWDYQLHFPBYPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14F3N2O.C5H8O2.2Ir/c2*1-2-3-9-19-10-8-18-13(19)11-4-6-12(7-5-11)20-14(15,16)17;1-4(6)3-5(2)7;;/h2*4,6-8,10H,2-3,9H2,1H3;3,6H,1-2H3;;/q2*-1;;;.
What are the key properties of bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium)?
bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium) has a molecular weight of 1051.10 g/mol, XLogP of 9.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);4-hydroxypent-3-en-2-one;bis(iridium) is sourced from PubChem (CID 158704011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).