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

C48H31F3N4 — CID 58511268

IUPAC3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole
SMILESFC(F)(F)Cc1cccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5c4)ccc32)c1
InChIInChI=1S/C48H31F3N4/c49-48(50,51)30-31-12-11-17-36(26-31)54-43-20-9-8-19-38(43)40-27-34(23-25-45(40)54)35-22-24-39-37-18-7-10-21-44(37)55(46(39)28-35)47-52-41(32-13-3-1-4-14-32)29-42(53-47)33-15-5-2-6-16-33/h1-29H,30H2
InChIKeyXLNZINQYECNVGR-UHFFFAOYSA-N
MW720.80 g/mol
LogP12.78
Rot. Bonds6

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

3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole (PubChem CID 58511268) has the molecular formula C48H31F3N4 and a molecular weight of 720.80 g/mol. Its IUPAC name is 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole.

Molecular Properties

Compound Name3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole
PubChem CID58511268
Molecular FormulaC48H31F3N4
Molecular Weight720.80 g/mol
Exact Mass720.25
IUPAC Name3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole
SMILESFC(F)(F)Cc1cccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5c4)ccc32)c1
InChIInChI=1S/C48H31F3N4/c49-48(50,51)30-31-12-11-17-36(26-31)54-43-20-9-8-19-38(43)40-27-34(23-25-45(40)54)35-22-24-39-37-18-7-10-21-44(37)55(46(39)28-35)47-52-41(32-13-3-1-4-14-32)29-42(53-47)33-15-5-2-6-16-33/h1-29H,30H2
InChIKeyXLNZINQYECNVGR-UHFFFAOYSA-N
XLogP12.78
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.80
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole?
The IUPAC name of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole (CID 58511268) is 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole.
What is the SMILES notation for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole?
The canonical SMILES for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole is FC(F)(F)Cc1cccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5c4)ccc32)c1.
What is the InChIKey of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole?
The InChIKey is XLNZINQYECNVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31F3N4/c49-48(50,51)30-31-12-11-17-36(26-31)54-43-20-9-8-19-38(43)40-27-34(23-25-45(40)54)35-22-24-39-37-18-7-10-21-44(37)55(46(39)28-35)47-52-41(32-13-3-1-4-14-32)29-42(53-47)33-15-5-2-6-16-33/h1-29H,30H2.
What are the key properties of 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole?
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole has a molecular weight of 720.80 g/mol, XLogP of 12.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole is sourced from PubChem (CID 58511268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).