14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline

C79H70F3IrN4O2S- — CID 160573383

IUPAC14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline
SMILESCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc7c(c6)c6cc(C)ccc6n7CCCCCCCCCCC(=O)C=C(O)C(F)(F)F)ccc4-5)c4nsnc34)ccc1-2.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C64H60F3N3O2S.C15H10N.Ir/c1-38-17-28-57-51(31-38)52-33-40(21-29-58(52)70(57)30-14-12-10-8-7-9-11-13-15-44(71)37-59(72)64(65,66)67)41-18-23-48-50-25-20-43(36-56(50)63(5,6)54(48)34-41)46-27-26-45(60-61(46)69-73-68-60)42-19-24-49-47-22-16-39(2)32-53(47)62(3,4)55(49)35-42;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h16-29,31-37,72H,7-15,30H2,1-6H3;1-6,8-11H;/q;-1;
InChIKeyJOQFXXMXFQGLMP-UHFFFAOYSA-N
MW1388.73 g/mol
LogP21.81
Rot. Bonds16

About 14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline

14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline (PubChem CID 160573383) has the molecular formula C79H70F3IrN4O2S- and a molecular weight of 1388.73 g/mol. Its IUPAC name is 14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline.

Molecular Properties

Compound Name14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline
PubChem CID160573383
Molecular FormulaC79H70F3IrN4O2S-
Molecular Weight1388.73 g/mol
Exact Mass1388.48
IUPAC Name14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline
SMILESCc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc7c(c6)c6cc(C)ccc6n7CCCCCCCCCCC(=O)C=C(O)C(F)(F)F)ccc4-5)c4nsnc34)ccc1-2.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C64H60F3N3O2S.C15H10N.Ir/c1-38-17-28-57-51(31-38)52-33-40(21-29-58(52)70(57)30-14-12-10-8-7-9-11-13-15-44(71)37-59(72)64(65,66)67)41-18-23-48-50-25-20-43(36-56(50)63(5,6)54(48)34-41)46-27-26-45(60-61(46)69-73-68-60)42-19-24-49-47-22-16-39(2)32-53(47)62(3,4)55(49)35-42;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h16-29,31-37,72H,7-15,30H2,1-6H3;1-6,8-11H;/q;-1;
InChIKeyJOQFXXMXFQGLMP-UHFFFAOYSA-N
XLogP21.81
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001388.73
LogP ≤ 521.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline?
The IUPAC name of 14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline (CID 160573383) is 14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline.
What is the SMILES notation for 14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline?
The canonical SMILES for 14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline is Cc1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc7c(c6)c6cc(C)ccc6n7CCCCCCCCCCC(=O)C=C(O)C(F)(F)F)ccc4-5)c4nsnc34)ccc1-2.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of 14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline?
The InChIKey is JOQFXXMXFQGLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60F3N3O2S.C15H10N.Ir/c1-38-17-28-57-51(31-38)52-33-40(21-29-58(52)70(57)30-14-12-10-8-7-9-11-13-15-44(71)37-59(72)64(65,66)67)41-18-23-48-50-25-20-43(36-56(50)63(5,6)54(48)34-41)46-27-26-45(60-61(46)69-73-68-60)42-19-24-49-47-22-16-39(2)32-53(47)62(3,4)55(49)35-42;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;/h16-29,31-37,72H,7-15,30H2,1-6H3;1-6,8-11H;/q;-1;.
What are the key properties of 14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline?
14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline has a molecular weight of 1388.73 g/mol, XLogP of 21.81, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[9,9-dimethyl-7-[7-(7,9,9-trimethylfluoren-2-yl)-2,1,3-benzothiadiazol-4-yl]fluoren-2-yl]-6-methylcarbazol-9-yl]-1,1,1-trifluoro-2-hydroxytetradec-2-en-4-one;iridium;2-phenylquinoline is sourced from PubChem (CID 160573383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).