10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole

C42H26F3N5 — CID 90130855

IUPAC10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole
SMILESFC(F)(F)c1ccccc1-n1ccc2c1ccc1c3ccccc3n(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c12
InChIInChI=1S/C42H26F3N5/c43-42(44,45)34-19-8-10-21-37(34)49-25-24-33-35(49)23-22-32-31-18-7-9-20-36(31)50(38(32)33)30-17-11-16-29(26-30)41-47-39(27-12-3-1-4-13-27)46-40(48-41)28-14-5-2-6-15-28/h1-26H
InChIKeyMKELHEGSKJCUJI-UHFFFAOYSA-N
MW657.70 g/mol
LogP10.93
Rot. Bonds5

About 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole (PubChem CID 90130855) has the molecular formula C42H26F3N5 and a molecular weight of 657.70 g/mol. Its IUPAC name is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole.

Molecular Properties

Compound Name10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole
PubChem CID90130855
Molecular FormulaC42H26F3N5
Molecular Weight657.70 g/mol
Exact Mass657.21
IUPAC Name10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole
SMILESFC(F)(F)c1ccccc1-n1ccc2c1ccc1c3ccccc3n(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c12
InChIInChI=1S/C42H26F3N5/c43-42(44,45)34-19-8-10-21-37(34)49-25-24-33-35(49)23-22-32-31-18-7-9-20-36(31)50(38(32)33)30-17-11-16-29(26-30)41-47-39(27-12-3-1-4-13-27)46-40(48-41)28-14-5-2-6-15-28/h1-26H
InChIKeyMKELHEGSKJCUJI-UHFFFAOYSA-N
XLogP10.93
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole?
The IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole (CID 90130855) is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole.
What is the SMILES notation for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole?
The canonical SMILES for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole is FC(F)(F)c1ccccc1-n1ccc2c1ccc1c3ccccc3n(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c12.
What is the InChIKey of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole?
The InChIKey is MKELHEGSKJCUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26F3N5/c43-42(44,45)34-19-8-10-21-37(34)49-25-24-33-35(49)23-22-32-31-18-7-9-20-36(31)50(38(32)33)30-17-11-16-29(26-30)41-47-39(27-12-3-1-4-13-27)46-40(48-41)28-14-5-2-6-15-28/h1-26H.
What are the key properties of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole?
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole has a molecular weight of 657.70 g/mol, XLogP of 10.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-a]carbazole is sourced from PubChem (CID 90130855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).