9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole

C81H50F3N11 — CID 138555514

IUPAC9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
SMILESFC(F)(F)c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C81H50F3N11/c82-81(83,84)61-47-64(68-49-66(51-25-9-1-10-26-51)85-73(87-68)53-29-13-3-14-30-53)72(65(48-61)69-50-67(52-27-11-2-12-28-52)86-74(88-69)54-31-15-4-16-32-54)95-70-43-41-59(79-91-75(55-33-17-5-18-34-55)89-76(92-79)56-35-19-6-20-36-56)45-62(70)63-46-60(42-44-71(63)95)80-93-77(57-37-21-7-22-38-57)90-78(94-80)58-39-23-8-24-40-58/h1-50H
InChIKeyWAXBPJILCBWUIW-UHFFFAOYSA-N
MW1234.36 g/mol
LogP19.76
Rot. Bonds13

About 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole

9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole (PubChem CID 138555514) has the molecular formula C81H50F3N11 and a molecular weight of 1234.36 g/mol. Its IUPAC name is 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole.

Molecular Properties

Compound Name9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
PubChem CID138555514
Molecular FormulaC81H50F3N11
Molecular Weight1234.36 g/mol
Exact Mass1233.42
IUPAC Name9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
SMILESFC(F)(F)c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C81H50F3N11/c82-81(83,84)61-47-64(68-49-66(51-25-9-1-10-26-51)85-73(87-68)53-29-13-3-14-30-53)72(65(48-61)69-50-67(52-27-11-2-12-28-52)86-74(88-69)54-31-15-4-16-32-54)95-70-43-41-59(79-91-75(55-33-17-5-18-34-55)89-76(92-79)56-35-19-6-20-36-56)45-62(70)63-46-60(42-44-71(63)95)80-93-77(57-37-21-7-22-38-57)90-78(94-80)58-39-23-8-24-40-58/h1-50H
InChIKeyWAXBPJILCBWUIW-UHFFFAOYSA-N
XLogP19.76
TPSA133.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.36
LogP ≤ 519.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole?
The IUPAC name of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole (CID 138555514) is 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole.
What is the SMILES notation for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole?
The canonical SMILES for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole is FC(F)(F)c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole?
The InChIKey is WAXBPJILCBWUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H50F3N11/c82-81(83,84)61-47-64(68-49-66(51-25-9-1-10-26-51)85-73(87-68)53-29-13-3-14-30-53)72(65(48-61)69-50-67(52-27-11-2-12-28-52)86-74(88-69)54-31-15-4-16-32-54)95-70-43-41-59(79-91-75(55-33-17-5-18-34-55)89-76(92-79)56-35-19-6-20-36-56)45-62(70)63-46-60(42-44-71(63)95)80-93-77(57-37-21-7-22-38-57)90-78(94-80)58-39-23-8-24-40-58/h1-50H.
What are the key properties of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole?
9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole has a molecular weight of 1234.36 g/mol, XLogP of 19.76, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole is sourced from PubChem (CID 138555514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).