(2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline

C29H17F6IrN3O-2 — CID 58672277

IUPAC(2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
SMILESFC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir].[N-]=Cc1ccccc1O
InChIInChI=1S/C22H11F6N2.C7H6NO.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;8-5-6-3-1-2-4-7(6)9;/h1-7,9-12H;1-5,9H;/q2*-1;
InChIKeyDGMBOOILMFECOB-UHFFFAOYSA-N
MW729.68 g/mol
LogP8.18
Rot. Bonds3

About (2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline

(2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (PubChem CID 58672277) has the molecular formula C29H17F6IrN3O-2 and a molecular weight of 729.68 g/mol. Its IUPAC name is (2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.

Molecular Properties

Compound Name(2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
PubChem CID58672277
Molecular FormulaC29H17F6IrN3O-2
Molecular Weight729.68 g/mol
Exact Mass730.09
IUPAC Name(2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
SMILESFC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir].[N-]=Cc1ccccc1O
InChIInChI=1S/C22H11F6N2.C7H6NO.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;8-5-6-3-1-2-4-7(6)9;/h1-7,9-12H;1-5,9H;/q2*-1;
InChIKeyDGMBOOILMFECOB-UHFFFAOYSA-N
XLogP8.18
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.68
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
The IUPAC name of (2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (CID 58672277) is (2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.
What is the SMILES notation for (2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
The canonical SMILES for (2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir].[N-]=Cc1ccccc1O.
What is the InChIKey of (2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
The InChIKey is DGMBOOILMFECOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6N2.C7H6NO.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;8-5-6-3-1-2-4-7(6)9;/h1-7,9-12H;1-5,9H;/q2*-1;.
What are the key properties of (2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
(2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline has a molecular weight of 729.68 g/mol, XLogP of 8.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)methylideneazanide;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is sourced from PubChem (CID 58672277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).