10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole

C43H27F3N4 — CID 90130404

IUPAC10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole
SMILESFC(F)(F)c1ccccc1-n1ccc2c1ccc1c3ccccc3n(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c12
InChIInChI=1S/C43H27F3N4/c44-43(45,46)35-19-8-10-21-40(35)49-25-24-34-38(49)23-22-33-32-18-7-9-20-39(32)50(41(33)34)31-17-11-16-30(26-31)42-47-36(28-12-3-1-4-13-28)27-37(48-42)29-14-5-2-6-15-29/h1-27H
InChIKeyPQSZDACRYXKDNX-UHFFFAOYSA-N
MW656.71 g/mol
LogP11.54
Rot. Bonds5

About 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole

10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole (PubChem CID 90130404) has the molecular formula C43H27F3N4 and a molecular weight of 656.71 g/mol. Its IUPAC name is 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole.

Molecular Properties

Compound Name10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole
PubChem CID90130404
Molecular FormulaC43H27F3N4
Molecular Weight656.71 g/mol
Exact Mass656.22
IUPAC Name10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole
SMILESFC(F)(F)c1ccccc1-n1ccc2c1ccc1c3ccccc3n(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c12
InChIInChI=1S/C43H27F3N4/c44-43(45,46)35-19-8-10-21-40(35)49-25-24-34-38(49)23-22-33-32-18-7-9-20-39(32)50(41(33)34)31-17-11-16-30(26-31)42-47-36(28-12-3-1-4-13-28)27-37(48-42)29-14-5-2-6-15-29/h1-27H
InChIKeyPQSZDACRYXKDNX-UHFFFAOYSA-N
XLogP11.54
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole?
The IUPAC name of 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole (CID 90130404) is 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole.
What is the SMILES notation for 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole?
The canonical SMILES for 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole is FC(F)(F)c1ccccc1-n1ccc2c1ccc1c3ccccc3n(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c12.
What is the InChIKey of 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole?
The InChIKey is PQSZDACRYXKDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27F3N4/c44-43(45,46)35-19-8-10-21-40(35)49-25-24-34-38(49)23-22-33-32-18-7-9-20-39(32)50(41(33)34)31-17-11-16-30(26-31)42-47-36(28-12-3-1-4-13-28)27-37(48-42)29-14-5-2-6-15-29/h1-27H.
What are the key properties of 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole?
10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole has a molecular weight of 656.71 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole is sourced from PubChem (CID 90130404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).