3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole

C48H31F3N4O — CID 130304708

IUPAC3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole
SMILESFC(F)(F)COc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5c4)ccc32)cc1
InChIInChI=1S/C48H31F3N4O/c49-48(50,51)30-56-36-23-21-35(22-24-36)54-43-17-9-8-16-38(43)40-27-33(20-26-45(40)54)34-19-25-39-37-15-7-10-18-44(37)55(46(39)28-34)47-52-41(31-11-3-1-4-12-31)29-42(53-47)32-13-5-2-6-14-32/h1-29H,30H2
InChIKeyWMLJGNPYTJBWTB-UHFFFAOYSA-N
MW736.80 g/mol
LogP12.61
Rot. Bonds7

About 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole

3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole (PubChem CID 130304708) has the molecular formula C48H31F3N4O and a molecular weight of 736.80 g/mol. Its IUPAC name is 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole.

Molecular Properties

Compound Name3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole
PubChem CID130304708
Molecular FormulaC48H31F3N4O
Molecular Weight736.80 g/mol
Exact Mass736.24
IUPAC Name3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole
SMILESFC(F)(F)COc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5c4)ccc32)cc1
InChIInChI=1S/C48H31F3N4O/c49-48(50,51)30-56-36-23-21-35(22-24-36)54-43-17-9-8-16-38(43)40-27-33(20-26-45(40)54)34-19-25-39-37-15-7-10-18-44(37)55(46(39)28-34)47-52-41(31-11-3-1-4-12-31)29-42(53-47)32-13-5-2-6-14-32/h1-29H,30H2
InChIKeyWMLJGNPYTJBWTB-UHFFFAOYSA-N
XLogP12.61
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.80
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole?
The IUPAC name of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole (CID 130304708) is 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole.
What is the SMILES notation for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole?
The canonical SMILES for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole is FC(F)(F)COc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5c4)ccc32)cc1.
What is the InChIKey of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole?
The InChIKey is WMLJGNPYTJBWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31F3N4O/c49-48(50,51)30-56-36-23-21-35(22-24-36)54-43-17-9-8-16-38(43)40-27-33(20-26-45(40)54)34-19-25-39-37-15-7-10-18-44(37)55(46(39)28-34)47-52-41(31-11-3-1-4-12-31)29-42(53-47)32-13-5-2-6-14-32/h1-29H,30H2.
What are the key properties of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole?
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole has a molecular weight of 736.80 g/mol, XLogP of 12.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]carbazole is sourced from PubChem (CID 130304708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).