(Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide

C59H51IrN2O4 — CID 59027689

IUPAC(Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide
SMILESC=CCCc1ccnc(-c2[c-]cccc2)c1.O/C(=C\C(O)COc1ccc(-c2ccccc2)cc1)COc1ccc(-c2ccccc2)cc1.[Ir+3].[c-]1ccccc1C1[N-]C=Cc2ccccc21
InChIInChI=1S/C29H26O4.C15H11N.C15H14N.Ir/c30-26(20-32-28-15-11-24(12-16-28)22-7-3-1-4-8-22)19-27(31)21-33-29-17-13-25(14-18-29)23-9-5-2-6-10-23;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-3-7-13-10-11-16-15(12-13)14-8-5-4-6-9-14;/h1-19,26,30-31H,20-21H2;1-7,9-11,15H;2,4-6,8,10-12H,1,3,7H2;/q;-2;-1;+3/b27-19-;;;
InChIKeyQYTUWKDAYIATOA-QWWWCKMOSA-N
MW1044.28 g/mol
LogP13.88
Rot. Bonds14

About (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide

(Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide (PubChem CID 59027689) has the molecular formula C59H51IrN2O4 and a molecular weight of 1044.28 g/mol. Its IUPAC name is (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide.

Molecular Properties

Compound Name(Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide
PubChem CID59027689
Molecular FormulaC59H51IrN2O4
Molecular Weight1044.28 g/mol
Exact Mass1044.35
IUPAC Name(Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide
SMILESC=CCCc1ccnc(-c2[c-]cccc2)c1.O/C(=C\C(O)COc1ccc(-c2ccccc2)cc1)COc1ccc(-c2ccccc2)cc1.[Ir+3].[c-]1ccccc1C1[N-]C=Cc2ccccc21
InChIInChI=1S/C29H26O4.C15H11N.C15H14N.Ir/c30-26(20-32-28-15-11-24(12-16-28)22-7-3-1-4-8-22)19-27(31)21-33-29-17-13-25(14-18-29)23-9-5-2-6-10-23;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-3-7-13-10-11-16-15(12-13)14-8-5-4-6-9-14;/h1-19,26,30-31H,20-21H2;1-7,9-11,15H;2,4-6,8,10-12H,1,3,7H2;/q;-2;-1;+3/b27-19-;;;
InChIKeyQYTUWKDAYIATOA-QWWWCKMOSA-N
XLogP13.88
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.28
LogP ≤ 513.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide with MolForge

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Launch Full Analysis

Related Compounds

4-(3-Fluoro-2-pyridinyl)-1-(4-phenylphenoxy)but-3-en-2-ol
CID 70185877
4-(4-Fluoro-2-pyridinyl)-1-(4-phenylphenoxy)but-3-en-2-ol
CID 70185879
(E)-4-(4-fluoro-2-pyridinyl)-1-(4-phenylphenoxy)but-3-en-2-ol
CID 88199167
5,6-bis(ethenyl)-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]-2H-pyridin-1-ide;5-but-3-enyl-2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]pyridine;(Z)-1,4-dihydroxy-5-(4-phenylphenoxy)pent-3-en-2-one;iridium(3+)
CID 135991543
1-(4-Cyclohexylphenoxy)-3-(dibenzylamino)propan-2-ol;1-(dibenzylamino)-3-(4-pyridin-2-ylphenoxy)propan-2-ol;1-(dibenzylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 158871701
(2R)-1-[4-[4-(5-heptyl-2-pyridinyl)phenyl]phenoxy]propan-2-ol
CID 14496432
(E)-1-phenyl-2-(4-phenylphenoxy)-3-pyridin-3-ylprop-2-en-1-ol
CID 20399938
1-[3-[6-Methoxy-1-(4-methoxyphenyl)-3,4-dihydronaphthalen-2-yl]indol-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
CID 22967926
1-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-3-[2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]phenoxy]propan-2-ol
CID 23215275
1-Phenyl-2-(4-phenylphenoxy)-3-pyridin-3-ylprop-2-en-1-ol
CID 54041153
2-[3-[3,5-Bis(4-octan-3-yloxyphenyl)phenoxy]benzene-6-id-1-yl]pyridine;iridium
CID 57958278
[2-[4-(2,6-Dimethylphenyl)-2-(hydroxymethyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;2-[4-(2,6-dimethylphenyl)-2-methoxybenzene-6-id-1-yl]-4-methoxypyridine;platinum(2+)
CID 58401484

Frequently Asked Questions

What is the IUPAC name of (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide?
The IUPAC name of (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide (CID 59027689) is (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide.
What is the SMILES notation for (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide?
The canonical SMILES for (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide is C=CCCc1ccnc(-c2[c-]cccc2)c1.O/C(=C\C(O)COc1ccc(-c2ccccc2)cc1)COc1ccc(-c2ccccc2)cc1.[Ir+3].[c-]1ccccc1C1[N-]C=Cc2ccccc21.
What is the InChIKey of (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide?
The InChIKey is QYTUWKDAYIATOA-QWWWCKMOSA-N. The full InChI is InChI=1S/C29H26O4.C15H11N.C15H14N.Ir/c30-26(20-32-28-15-11-24(12-16-28)22-7-3-1-4-8-22)19-27(31)21-33-29-17-13-25(14-18-29)23-9-5-2-6-10-23;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-3-7-13-10-11-16-15(12-13)14-8-5-4-6-9-14;/h1-19,26,30-31H,20-21H2;1-7,9-11,15H;2,4-6,8,10-12H,1,3,7H2;/q;-2;-1;+3/b27-19-;;;.
What are the key properties of (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide?
(Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide has a molecular weight of 1044.28 g/mol, XLogP of 13.88, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,5-bis(4-phenylphenoxy)pent-2-ene-2,4-diol;4-but-3-enyl-2-phenylpyridine;iridium(3+);1-phenyl-1H-isoquinolin-2-ide is sourced from PubChem (CID 59027689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).