3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole

C47H30F3N5O — CID 58511314

IUPAC3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole
SMILESFC(F)(F)COc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4)ccc32)cc1
InChIInChI=1S/C47H30F3N5O/c48-47(49,50)29-56-35-23-21-34(22-24-35)54-40-17-9-8-16-37(40)39-27-32(20-26-42(39)54)33-19-25-38-36-15-7-10-18-41(36)55(43(38)28-33)46-52-44(30-11-3-1-4-12-30)51-45(53-46)31-13-5-2-6-14-31/h1-28H,29H2
InChIKeyUWXGUJSWTGBWPC-UHFFFAOYSA-N
MW737.78 g/mol
LogP12.01
Rot. Bonds7

About 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole

3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole (PubChem CID 58511314) has the molecular formula C47H30F3N5O and a molecular weight of 737.78 g/mol. Its IUPAC name is 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole.

Molecular Properties

Compound Name3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole
PubChem CID58511314
Molecular FormulaC47H30F3N5O
Molecular Weight737.78 g/mol
Exact Mass737.24
IUPAC Name3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole
SMILESFC(F)(F)COc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4)ccc32)cc1
InChIInChI=1S/C47H30F3N5O/c48-47(49,50)29-56-35-23-21-34(22-24-35)54-40-17-9-8-16-37(40)39-27-32(20-26-42(39)54)33-19-25-38-36-15-7-10-18-41(36)55(43(38)28-33)46-52-44(30-11-3-1-4-12-30)51-45(53-46)31-13-5-2-6-14-31/h1-28H,29H2
InChIKeyUWXGUJSWTGBWPC-UHFFFAOYSA-N
XLogP12.01
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.78
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole?
The IUPAC name of 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole (CID 58511314) is 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole.
What is the SMILES notation for 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole?
The canonical SMILES for 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole is FC(F)(F)COc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4)ccc32)cc1.
What is the InChIKey of 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole?
The InChIKey is UWXGUJSWTGBWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30F3N5O/c48-47(49,50)29-56-35-23-21-34(22-24-35)54-40-17-9-8-16-37(40)39-27-32(20-26-42(39)54)33-19-25-38-36-15-7-10-18-41(36)55(43(38)28-33)46-52-44(30-11-3-1-4-12-30)51-45(53-46)31-13-5-2-6-14-31/h1-28H,29H2.
What are the key properties of 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole?
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole has a molecular weight of 737.78 g/mol, XLogP of 12.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole is sourced from PubChem (CID 58511314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).