XPUCEABOYNCWIY-UHFFFAOYSA-N

Name: XPUCEABOYNCWIY-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₄₉H₂₅F₃N₄S₂ — CID 146393927

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

SMILESN#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ncc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(C(F)(F)F)c1

InChIInChI=1S/C49H25F3N4S2/c50-49(51,52)29-22-27(25-53)21-28(23-29)38-24-44(56-40-14-6-2-10-31(40)35-18-20-37-33-12-4-8-16-43(33)58-48(37)46(35)56)54-26-41(38)55-39-13-5-1-9-30(39)34-17-19-36-32-11-3-7-15-42(32)57-47(36)45(34)55/h1-24,26H

InChIKeyXPUCEABOYNCWIY-UHFFFAOYSA-N

MW790.90 g/mol

LogP14.57

Rot. Bonds3

About XPUCEABOYNCWIY-UHFFFAOYSA-N

XPUCEABOYNCWIY-UHFFFAOYSA-N (PubChem CID 146393927) has the molecular formula C₄₉H₂₅F₃N₄S₂ and a molecular weight of 790.90 g/mol. Its IUPAC name is 3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name	XPUCEABOYNCWIY-UHFFFAOYSA-N
PubChem CID	146393927
Molecular Formula	C₄₉H₂₅F₃N₄S₂
Molecular Weight	790.90 g/mol
Exact Mass	790.15
IUPAC Name	3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILES	N#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ncc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(C(F)(F)F)c1
InChI	InChI=1S/C49H25F3N4S2/c50-49(51,52)29-22-27(25-53)21-28(23-29)38-24-44(56-40-14-6-2-10-31(40)35-18-20-37-33-12-4-8-16-43(33)58-48(37)46(35)56)54-26-41(38)55-39-13-5-1-9-30(39)34-17-19-36-32-11-3-7-15-42(32)57-47(36)45(34)55/h1-24,26H
InChIKey	XPUCEABOYNCWIY-UHFFFAOYSA-N
XLogP	14.57
TPSA	46.54 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.90
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of XPUCEABOYNCWIY-UHFFFAOYSA-N?

The IUPAC name of XPUCEABOYNCWIY-UHFFFAOYSA-N (CID 146393927) is 3-[2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.

What is the SMILES notation for XPUCEABOYNCWIY-UHFFFAOYSA-N?

The canonical SMILES for XPUCEABOYNCWIY-UHFFFAOYSA-N is N#Cc1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ncc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(C(F)(F)F)c1.

What is the InChIKey of XPUCEABOYNCWIY-UHFFFAOYSA-N?

The InChIKey is XPUCEABOYNCWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F3N4S2/c50-49(51,52)29-22-27(25-53)21-28(23-29)38-24-44(56-40-14-6-2-10-31(40)35-18-20-37-33-12-4-8-16-43(33)58-48(37)46(35)56)54-26-41(38)55-39-13-5-1-9-30(39)34-17-19-36-32-11-3-7-15-42(32)57-47(36)45(34)55/h1-24,26H.

What are the key properties of XPUCEABOYNCWIY-UHFFFAOYSA-N?

XPUCEABOYNCWIY-UHFFFAOYSA-N has a molecular weight of 790.90 g/mol, XLogP of 14.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for XPUCEABOYNCWIY-UHFFFAOYSA-N is sourced from PubChem (CID 146393927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 146393927 — identifiers, structure, computed properties (public domain)

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