(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid

C116H99F4IrN5O4S2-2 — CID 153309692

IUPAC(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid
SMILESC=CCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(/C=C(\C#N)c6ccnc(-c7[c-]ccc(F)c7F)c6)cc5)ccc3-4)s2)cc1.O=C(O)c1ccccn1.[C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(-c5ccc(OCCCCCCCCC=C)cc5)s4)ccc2-3)cc1)c1ccnc(-c2[c-]ccc(F)c2F)c1.[Ir]
InChIInChI=1S/2C55H47F2N2OS.C6H5NO2.Ir/c1-5-6-7-8-9-10-11-12-32-60-43-24-20-39(21-25-43)52-28-29-53(61-52)42-23-27-45-44-26-22-40(34-47(44)55(2,3)48(45)35-42)38-18-16-37(17-19-38)33-50(58-4)41-30-31-59-51(36-41)46-14-13-15-49(56)54(46)57;1-4-5-6-7-8-9-10-11-31-60-44-23-19-39(20-24-44)52-27-28-53(61-52)42-22-26-46-45-25-21-40(33-48(45)55(2,3)49(46)34-42)38-17-15-37(16-18-38)32-43(36-58)41-29-30-59-51(35-41)47-13-12-14-50(56)54(47)57;8-6(9)5-3-1-2-4-7-5;/h5,13,15-31,33-36H,1,6-12,32H2,2-3H3;4,12,14-30,32-35H,1,5-11,31H2,2-3H3;1-4H,(H,8,9);/q2*-1;;/b50-33-;43-32+;;
InChIKeyNBTHFWTUYZWJJA-RZUAJQIISA-N
MW1959.44 g/mol
LogP32.24
Rot. Bonds33

About (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid

(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid (PubChem CID 153309692) has the molecular formula C116H99F4IrN5O4S2-2 and a molecular weight of 1959.44 g/mol. Its IUPAC name is (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid
PubChem CID153309692
Molecular FormulaC116H99F4IrN5O4S2-2
Molecular Weight1959.44 g/mol
Exact Mass1958.67
IUPAC Name(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid
SMILESC=CCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(/C=C(\C#N)c6ccnc(-c7[c-]ccc(F)c7F)c6)cc5)ccc3-4)s2)cc1.O=C(O)c1ccccn1.[C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(-c5ccc(OCCCCCCCCC=C)cc5)s4)ccc2-3)cc1)c1ccnc(-c2[c-]ccc(F)c2F)c1.[Ir]
InChIInChI=1S/2C55H47F2N2OS.C6H5NO2.Ir/c1-5-6-7-8-9-10-11-12-32-60-43-24-20-39(21-25-43)52-28-29-53(61-52)42-23-27-45-44-26-22-40(34-47(44)55(2,3)48(45)35-42)38-18-16-37(17-19-38)33-50(58-4)41-30-31-59-51(36-41)46-14-13-15-49(56)54(46)57;1-4-5-6-7-8-9-10-11-31-60-44-23-19-39(20-24-44)52-27-28-53(61-52)42-22-26-46-45-25-21-40(33-48(45)55(2,3)49(46)34-42)38-17-15-37(16-18-38)32-43(36-58)41-29-30-59-51(35-41)47-13-12-14-50(56)54(47)57;8-6(9)5-3-1-2-4-7-5;/h5,13,15-31,33-36H,1,6-12,32H2,2-3H3;4,12,14-30,32-35H,1,5-11,31H2,2-3H3;1-4H,(H,8,9);/q2*-1;;/b50-33-;43-32+;;
InChIKeyNBTHFWTUYZWJJA-RZUAJQIISA-N
XLogP32.24
TPSA122.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001959.44
LogP ≤ 532.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-O-[8-[4-[5-[7-[4-[4-[5-[4-[7-[5-[4-[8-[(E)-5-hydroxy-4-oxopent-2-enoyl]oxyoctoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl] 1-O-methyl (E)-but-2-enedioate;platinum;pyridine-2-carboxylic acid
CID 153309678
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
Bis(10-[4-[5-[7-[4-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]phenyl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]phenyl]decyl 2-methylprop-2-enoate);iridium;pyridine-2-carboxylic acid
CID 153309738
CID 162277434
CID 162277434

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid (CID 153309692) is (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid is C=CCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(/C=C(\C#N)c6ccnc(-c7[c-]ccc(F)c7F)c6)cc5)ccc3-4)s2)cc1.O=C(O)c1ccccn1.[C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(-c5ccc(OCCCCCCCCC=C)cc5)s4)ccc2-3)cc1)c1ccnc(-c2[c-]ccc(F)c2F)c1.[Ir].
What is the InChIKey of (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid?
The InChIKey is NBTHFWTUYZWJJA-RZUAJQIISA-N. The full InChI is InChI=1S/2C55H47F2N2OS.C6H5NO2.Ir/c1-5-6-7-8-9-10-11-12-32-60-43-24-20-39(21-25-43)52-28-29-53(61-52)42-23-27-45-44-26-22-40(34-47(44)55(2,3)48(45)35-42)38-18-16-37(17-19-38)33-50(58-4)41-30-31-59-51(36-41)46-14-13-15-49(56)54(46)57;1-4-5-6-7-8-9-10-11-31-60-44-23-19-39(20-24-44)52-27-28-53(61-52)42-22-26-46-45-25-21-40(33-48(45)55(2,3)49(46)34-42)38-17-15-37(16-18-38)32-43(36-58)41-29-30-59-51(35-41)47-13-12-14-50(56)54(47)57;8-6(9)5-3-1-2-4-7-5;/h5,13,15-31,33-36H,1,6-12,32H2,2-3H3;4,12,14-30,32-35H,1,5-11,31H2,2-3H3;1-4H,(H,8,9);/q2*-1;;/b50-33-;43-32+;;.
What are the key properties of (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid?
(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid has a molecular weight of 1959.44 g/mol, XLogP of 32.24, 33 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorobenzene-6-id-1-yl)-4-pyridinyl]prop-2-enenitrile;4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorobenzene-6-id-1-yl)pyridine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 153309692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).