2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium

C57H43F2IrN4- — CID 140826438

IUPAC2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium
SMILESCC1(C)c2c[c-]c(-c3ccc(-c4nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)n4)cn3)cc2C(C)(C)C1(F)F.[Ir]
InChIInChI=1S/C57H43F2N4.Ir/c1-55(2)49-29-27-45(35-50(49)56(3,4)57(55,58)59)51-30-28-48(36-60-51)54-62-52(46-25-13-23-43(33-46)41-21-11-19-39(31-41)37-15-7-5-8-16-37)61-53(63-54)47-26-14-24-44(34-47)42-22-12-20-40(32-42)38-17-9-6-10-18-38;/h5-26,28-36H,1-4H3;/q-1;
InChIKeyYQFRIEDWWGVYOP-UHFFFAOYSA-N
MW1014.21 g/mol
LogP14.60
Rot. Bonds8

About 2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium

2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium (PubChem CID 140826438) has the molecular formula C57H43F2IrN4- and a molecular weight of 1014.21 g/mol. Its IUPAC name is 2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium.

Molecular Properties

Compound Name2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium
PubChem CID140826438
Molecular FormulaC57H43F2IrN4-
Molecular Weight1014.21 g/mol
Exact Mass1014.31
IUPAC Name2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium
SMILESCC1(C)c2c[c-]c(-c3ccc(-c4nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)n4)cn3)cc2C(C)(C)C1(F)F.[Ir]
InChIInChI=1S/C57H43F2N4.Ir/c1-55(2)49-29-27-45(35-50(49)56(3,4)57(55,58)59)51-30-28-48(36-60-51)54-62-52(46-25-13-23-43(33-46)41-21-11-19-39(31-41)37-15-7-5-8-16-37)61-53(63-54)47-26-14-24-44(34-47)42-22-12-20-40(32-42)38-17-9-6-10-18-38;/h5-26,28-36H,1-4H3;/q-1;
InChIKeyYQFRIEDWWGVYOP-UHFFFAOYSA-N
XLogP14.60
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.21
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium?
The IUPAC name of 2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium (CID 140826438) is 2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium.
What is the SMILES notation for 2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium?
The canonical SMILES for 2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium is CC1(C)c2c[c-]c(-c3ccc(-c4nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)nc(-c5cccc(-c6cccc(-c7ccccc7)c6)c5)n4)cn3)cc2C(C)(C)C1(F)F.[Ir].
What is the InChIKey of 2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium?
The InChIKey is YQFRIEDWWGVYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H43F2N4.Ir/c1-55(2)49-29-27-45(35-50(49)56(3,4)57(55,58)59)51-30-28-48(36-60-51)54-62-52(46-25-13-23-43(33-46)41-21-11-19-39(31-41)37-15-7-5-8-16-37)61-53(63-54)47-26-14-24-44(34-47)42-22-12-20-40(32-42)38-17-9-6-10-18-38;/h5-26,28-36H,1-4H3;/q-1;.
What are the key properties of 2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium?
2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium has a molecular weight of 1014.21 g/mol, XLogP of 14.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4,6-bis[3-(3-phenylphenyl)phenyl]-1,3,5-triazine;iridium is sourced from PubChem (CID 140826438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).