iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine

C51H46F9IrN6O — CID 166026269

IUPACiridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
SMILESC=C/C=C(C)/C=C(C)/C(=N\N)C(=C)[CH2-].C=C/C=C(C)/C=C(C)/C(=N\N)C(=C)[CH2-].FC(F)(F)c1cc(Oc2nnc(-c3[c-]cccc3)c3cc4ccccc4cc23)c(C(F)(F)F)c(C(F)(F)F)c1.[Ir+3]
InChIInChI=1S/C27H12F9N2O.2C12H17N2.Ir/c28-25(29,30)17-12-20(26(31,32)33)22(27(34,35)36)21(13-17)39-24-19-11-16-9-5-4-8-15(16)10-18(19)23(37-38-24)14-6-2-1-3-7-14;2*1-6-7-10(4)8-11(5)12(14-13)9(2)3;/h1-6,8-13H;2*6-8H,1-3,13H2,4-5H3;/q3*-1;+3/b;2*10-7+,11-8+,14-12-;
InChIKeyIBDLUUJFCOIPPD-BKBGSDEKSA-N
MW1122.17 g/mol
LogP14.64
Rot. Bonds11

About iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine

iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine (PubChem CID 166026269) has the molecular formula C51H46F9IrN6O and a molecular weight of 1122.17 g/mol. Its IUPAC name is iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine.

Molecular Properties

Compound Nameiridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
PubChem CID166026269
Molecular FormulaC51H46F9IrN6O
Molecular Weight1122.17 g/mol
Exact Mass1122.32
IUPAC Nameiridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
SMILESC=C/C=C(C)/C=C(C)/C(=N\N)C(=C)[CH2-].C=C/C=C(C)/C=C(C)/C(=N\N)C(=C)[CH2-].FC(F)(F)c1cc(Oc2nnc(-c3[c-]cccc3)c3cc4ccccc4cc23)c(C(F)(F)F)c(C(F)(F)F)c1.[Ir+3]
InChIInChI=1S/C27H12F9N2O.2C12H17N2.Ir/c28-25(29,30)17-12-20(26(31,32)33)22(27(34,35)36)21(13-17)39-24-19-11-16-9-5-4-8-15(16)10-18(19)23(37-38-24)14-6-2-1-3-7-14;2*1-6-7-10(4)8-11(5)12(14-13)9(2)3;/h1-6,8-13H;2*6-8H,1-3,13H2,4-5H3;/q3*-1;+3/b;2*10-7+,11-8+,14-12-;
InChIKeyIBDLUUJFCOIPPD-BKBGSDEKSA-N
XLogP14.64
TPSA111.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.17
LogP ≤ 514.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2,3-bis(trifluoromethyl)phenoxy]-1-phenylbenzo[g]phthalazine;4-(2-ethylphenoxy)-1-phenylbenzo[g]phthalazine;tetrakis(iridium);1-phenyl-4-[2-(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-phenyl-4-[3-(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 158718183
1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 157318003
1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;1-(3H-1-benzofuran-3-id-2-yl)-4-[2-methyl-3,5,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine;tris(iridium)
CID 159505052
1-(1-benzofuran-2-yl)-4-[2-methyl-6-(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 158142418
4-[2,3-dimethyl-5,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;tetrakis(iridium);4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-[6-methyl-2,3-bis(trifluoromethyl)phenyl]-1-(3H-thiophen-3-id-2-yl)benzo[g]phthalazine;4-(3H-thiophen-3-id-2-yl)-1-[2,3,4-tris(trifluoromethyl)phenyl]benzo[g]phthalazine
CID 159507064
2,5-bis(trifluoromethyl)-3-[2-(trifluoromethyl)phenoxy]aniline
CID 57012463
N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane
CID 161270786
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313
5-[3-[3-amino-4-(trifluoromethyl)phenoxy]-4,5-bis(trifluoromethyl)phenoxy]-2-(trifluoromethyl)aniline
CID 18691823
1-ethenyl-2-[3-ethenyl-4-(trifluoromethyl)phenyl]naphthalene
CID 162548364
N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide
CID 143485435
N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide
CID 143485437

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine?
The IUPAC name of iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine (CID 166026269) is iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine.
What is the SMILES notation for iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine?
The canonical SMILES for iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine is C=C/C=C(C)/C=C(C)/C(=N\N)C(=C)[CH2-].C=C/C=C(C)/C=C(C)/C(=N\N)C(=C)[CH2-].FC(F)(F)c1cc(Oc2nnc(-c3[c-]cccc3)c3cc4ccccc4cc23)c(C(F)(F)F)c(C(F)(F)F)c1.[Ir+3].
What is the InChIKey of iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine?
The InChIKey is IBDLUUJFCOIPPD-BKBGSDEKSA-N. The full InChI is InChI=1S/C27H12F9N2O.2C12H17N2.Ir/c28-25(29,30)17-12-20(26(31,32)33)22(27(34,35)36)21(13-17)39-24-19-11-16-9-5-4-8-15(16)10-18(19)23(37-38-24)14-6-2-1-3-7-14;2*1-6-7-10(4)8-11(5)12(14-13)9(2)3;/h1-6,8-13H;2*6-8H,1-3,13H2,4-5H3;/q3*-1;+3/b;2*10-7+,11-8+,14-12-;.
What are the key properties of iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine?
iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine has a molecular weight of 1122.17 g/mol, XLogP of 14.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis((Z)-[(4E,6E)-2-methanidyl-4,6-dimethylnona-1,4,6,8-tetraen-3-ylidene]hydrazine);1-phenyl-4-[2,3,5-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine is sourced from PubChem (CID 166026269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).