bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid

C100H97F4IrN3O8-2 — CID 153309732

IUPACbis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid
SMILESC=CC(=O)OCCCCCCCOc1ccc(-c2c(C)c(C)c(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cc(F)cc5F)c4)cc3)c(C)c2C)cc1.C=CC(=O)OCCCCCCCOc1ccc(-c2c(C)c(C)c(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cc(F)cc5F)c4)cc3)c(C)c2C)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C47H46F2NO3.C6H5NO2.Ir/c2*1-6-46(51)53-29-11-9-7-8-10-28-52-41-22-19-39(20-23-41)47-34(4)32(2)42(33(3)35(47)5)24-18-37-14-12-36(13-15-37)16-17-38-26-27-50-45(30-38)43-25-21-40(48)31-44(43)49;8-6(9)5-3-1-2-4-7-5;/h2*6,12-24,26-27,30-31H,1,7-11,28-29H2,2-5H3;1-4H,(H,8,9);/q2*-1;;/b2*17-16+,24-18+;;
InChIKeyBULSMKZGMSUEAW-LOWOKHNOSA-N
MW1737.10 g/mol
LogP25.03
Rot. Bonds33

About bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid

bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid (PubChem CID 153309732) has the molecular formula C100H97F4IrN3O8-2 and a molecular weight of 1737.10 g/mol. Its IUPAC name is bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid
PubChem CID153309732
Molecular FormulaC100H97F4IrN3O8-2
Molecular Weight1737.10 g/mol
Exact Mass1736.69
IUPAC Namebis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid
SMILESC=CC(=O)OCCCCCCCOc1ccc(-c2c(C)c(C)c(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cc(F)cc5F)c4)cc3)c(C)c2C)cc1.C=CC(=O)OCCCCCCCOc1ccc(-c2c(C)c(C)c(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cc(F)cc5F)c4)cc3)c(C)c2C)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C47H46F2NO3.C6H5NO2.Ir/c2*1-6-46(51)53-29-11-9-7-8-10-28-52-41-22-19-39(20-23-41)47-34(4)32(2)42(33(3)35(47)5)24-18-37-14-12-36(13-15-37)16-17-38-26-27-50-45(30-38)43-25-21-40(48)31-44(43)49;8-6(9)5-3-1-2-4-7-5;/h2*6,12-24,26-27,30-31H,1,7-11,28-29H2,2-5H3;1-4H,(H,8,9);/q2*-1;;/b2*17-16+,24-18+;;
InChIKeyBULSMKZGMSUEAW-LOWOKHNOSA-N
XLogP25.03
TPSA147.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001737.10
LogP ≤ 525.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid with MolForge

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Related Compounds

5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 150003736
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101112542
5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid
CID 59683870
6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
2-(2,4-difluorobenzene-6-id-1-yl)-5-pentylpyrimidine;iridium;pyridine-2-carboxylic acid
CID 140591525
11-[4-[4-[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl]phenoxy]undecyl prop-2-enoate
CID 20734011
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108

Frequently Asked Questions

What is the IUPAC name of bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid?
The IUPAC name of bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid (CID 153309732) is bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid?
The canonical SMILES for bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid is C=CC(=O)OCCCCCCCOc1ccc(-c2c(C)c(C)c(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cc(F)cc5F)c4)cc3)c(C)c2C)cc1.C=CC(=O)OCCCCCCCOc1ccc(-c2c(C)c(C)c(/C=C/c3ccc(/C=C/c4ccnc(-c5[c-]cc(F)cc5F)c4)cc3)c(C)c2C)cc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid?
The InChIKey is BULSMKZGMSUEAW-LOWOKHNOSA-N. The full InChI is InChI=1S/2C47H46F2NO3.C6H5NO2.Ir/c2*1-6-46(51)53-29-11-9-7-8-10-28-52-41-22-19-39(20-23-41)47-34(4)32(2)42(33(3)35(47)5)24-18-37-14-12-36(13-15-37)16-17-38-26-27-50-45(30-38)43-25-21-40(48)31-44(43)49;8-6(9)5-3-1-2-4-7-5;/h2*6,12-24,26-27,30-31H,1,7-11,28-29H2,2-5H3;1-4H,(H,8,9);/q2*-1;;/b2*17-16+,24-18+;;.
What are the key properties of bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid?
bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid has a molecular weight of 1737.10 g/mol, XLogP of 25.03, 33 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-[4-[4-[(E)-2-[4-[(E)-2-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]ethenyl]phenyl]ethenyl]-2,3,5,6-tetramethylphenyl]phenoxy]heptyl prop-2-enoate);iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 153309732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).