LDEMILBYKSTALH-UHFFFAOYSA-N

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

C₄₁H₁₉F₃N₆ — CID 155218027

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

IUPAC9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile

SMILESN#Cc1cc(-c2c(-n3c4ccccc4c4ccc(C#N)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(C#N)cc32)cc(C(F)(F)F)c1

InChIInChI=1S/C41H19F3N6/c42-41(43,44)29-14-26(22-47)13-28(19-29)40-38(49-34-7-3-1-5-30(34)32-11-9-24(20-45)15-36(32)49)17-27(23-48)18-39(40)50-35-8-4-2-6-31(35)33-12-10-25(21-46)16-37(33)50/h1-19H

InChIKeyLDEMILBYKSTALH-UHFFFAOYSA-N

MW652.64 g/mol

LogP10.05

Rot. Bonds3

About LDEMILBYKSTALH-UHFFFAOYSA-N

LDEMILBYKSTALH-UHFFFAOYSA-N (PubChem CID 155218027) has the molecular formula C₄₁H₁₉F₃N₆ and a molecular weight of 652.64 g/mol. Its IUPAC name is 9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name	LDEMILBYKSTALH-UHFFFAOYSA-N
PubChem CID	155218027
Molecular Formula	C₄₁H₁₉F₃N₆
Molecular Weight	652.64 g/mol
Exact Mass	652.16
IUPAC Name	9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile
SMILES	N#Cc1cc(-c2c(-n3c4ccccc4c4ccc(C#N)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(C#N)cc32)cc(C(F)(F)F)c1
InChI	InChI=1S/C41H19F3N6/c42-41(43,44)29-14-26(22-47)13-28(19-29)40-38(49-34-7-3-1-5-30(34)32-11-9-24(20-45)15-36(32)49)17-27(23-48)18-39(40)50-35-8-4-2-6-31(35)33-12-10-25(21-46)16-37(33)50/h1-19H
InChIKey	LDEMILBYKSTALH-UHFFFAOYSA-N
XLogP	10.05
TPSA	105.02 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.64
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of LDEMILBYKSTALH-UHFFFAOYSA-N (CID 155218027) is 9-[5-cyano-3-(2-cyanocarbazol-9-yl)-2-[3-cyano-5-(trifluoromethyl)phenyl]phenyl]carbazole-2-carbonitrile.

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

The canonical SMILES for LDEMILBYKSTALH-UHFFFAOYSA-N is N#Cc1cc(-c2c(-n3c4ccccc4c4ccc(C#N)cc43)cc(C#N)cc2-n2c3ccccc3c3ccc(C#N)cc32)cc(C(F)(F)F)c1.

What is the InChIKey of LDEMILBYKSTALH-UHFFFAOYSA-N?

The InChIKey is LDEMILBYKSTALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H19F3N6/c42-41(43,44)29-14-26(22-47)13-28(19-29)40-38(49-34-7-3-1-5-30(34)32-11-9-24(20-45)15-36(32)49)17-27(23-48)18-39(40)50-35-8-4-2-6-31(35)33-12-10-25(21-46)16-37(33)50/h1-19H.

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

LDEMILBYKSTALH-UHFFFAOYSA-N has a molecular weight of 652.64 g/mol, XLogP of 10.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for LDEMILBYKSTALH-UHFFFAOYSA-N is sourced from PubChem (CID 155218027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155218027 — identifiers, structure, computed properties (public domain)

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