9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium

C43H32F2IrN5- — CID 140826358

IUPAC9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium
SMILESCC1(C)c2c[c-]c(-c3ncc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)c4ccccc34)cc2C(C)(C)C1(F)F.[Ir]
InChIInChI=1S/C43H32F2N5.Ir/c1-41(2)33-23-22-27(24-34(33)42(3,4)43(41,44)45)37-31-19-9-8-16-28(31)32(25-46-37)39-47-38(26-14-6-5-7-15-26)48-40(49-39)50-35-20-12-10-17-29(35)30-18-11-13-21-36(30)50;/h5-21,23-25H,1-4H3;/q-1;
InChIKeyBAXXJCKACOHMBG-UHFFFAOYSA-N
MW848.98 g/mol
LogP10.52
Rot. Bonds4

About 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium

9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium (PubChem CID 140826358) has the molecular formula C43H32F2IrN5- and a molecular weight of 848.98 g/mol. Its IUPAC name is 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium.

Molecular Properties

Compound Name9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium
PubChem CID140826358
Molecular FormulaC43H32F2IrN5-
Molecular Weight848.98 g/mol
Exact Mass849.23
IUPAC Name9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium
SMILESCC1(C)c2c[c-]c(-c3ncc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)c4ccccc34)cc2C(C)(C)C1(F)F.[Ir]
InChIInChI=1S/C43H32F2N5.Ir/c1-41(2)33-23-22-27(24-34(33)42(3,4)43(41,44)45)37-31-19-9-8-16-28(31)32(25-46-37)39-47-38(26-14-6-5-7-15-26)48-40(49-39)50-35-20-12-10-17-29(35)30-18-11-13-21-36(30)50;/h5-21,23-25H,1-4H3;/q-1;
InChIKeyBAXXJCKACOHMBG-UHFFFAOYSA-N
XLogP10.52
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.98
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium?
The IUPAC name of 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium (CID 140826358) is 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium.
What is the SMILES notation for 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium?
The canonical SMILES for 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium is CC1(C)c2c[c-]c(-c3ncc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)c4ccccc34)cc2C(C)(C)C1(F)F.[Ir].
What is the InChIKey of 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium?
The InChIKey is BAXXJCKACOHMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F2N5.Ir/c1-41(2)33-23-22-27(24-34(33)42(3,4)43(41,44)45)37-31-19-9-8-16-28(31)32(25-46-37)39-47-38(26-14-6-5-7-15-26)48-40(49-39)50-35-20-12-10-17-29(35)30-18-11-13-21-36(30)50;/h5-21,23-25H,1-4H3;/q-1;.
What are the key properties of 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium?
9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium has a molecular weight of 848.98 g/mol, XLogP of 10.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1-(2,2-difluoro-1,1,3,3-tetramethyl-6H-inden-6-id-5-yl)isoquinolin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole;iridium is sourced from PubChem (CID 140826358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).