LJBXEBAMTWGBDQ-UHFFFAOYSA-N

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

C₄₃H₃₂F₃N₃O₄ — CID 134295554

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

IUPAC2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

SMILESCOc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2cc(C)cc(C(F)(F)F)c2)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c1C#N

InChIInChI=1S/C43H32F3N3O4/c1-24-16-25(18-26(17-24)43(44,45)46)31-10-15-41(48-37-11-6-27(50-2)19-32(37)33-20-28(51-3)7-12-38(33)48)36(23-47)42(31)49-39-13-8-29(52-4)21-34(39)35-22-30(53-5)9-14-40(35)49/h6-22H,1-5H3

InChIKeyLJBXEBAMTWGBDQ-UHFFFAOYSA-N

MW711.74 g/mol

LogP10.78

Rot. Bonds7

About LJBXEBAMTWGBDQ-UHFFFAOYSA-N

LJBXEBAMTWGBDQ-UHFFFAOYSA-N (PubChem CID 134295554) has the molecular formula C₄₃H₃₂F₃N₃O₄ and a molecular weight of 711.74 g/mol. Its IUPAC name is 2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name	LJBXEBAMTWGBDQ-UHFFFAOYSA-N
PubChem CID	134295554
Molecular Formula	C₄₃H₃₂F₃N₃O₄
Molecular Weight	711.74 g/mol
Exact Mass	711.23
IUPAC Name	2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILES	COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2cc(C)cc(C(F)(F)F)c2)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c1C#N
InChI	InChI=1S/C43H32F3N3O4/c1-24-16-25(18-26(17-24)43(44,45)46)31-10-15-41(48-37-11-6-27(50-2)19-32(37)33-20-28(51-3)7-12-38(33)48)36(23-47)42(31)49-39-13-8-29(52-4)21-34(39)35-22-30(53-5)9-14-40(35)49/h6-22H,1-5H3
InChIKey	LJBXEBAMTWGBDQ-UHFFFAOYSA-N
XLogP	10.78
TPSA	70.57 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.74
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of LJBXEBAMTWGBDQ-UHFFFAOYSA-N (CID 134295554) is 2,6-bis(3,6-dimethoxycarbazol-9-yl)-3-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

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

The canonical SMILES for LJBXEBAMTWGBDQ-UHFFFAOYSA-N is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1ccc(-c2cc(C)cc(C(F)(F)F)c2)c(-n2c3ccc(OC)cc3c3cc(OC)ccc32)c1C#N.

What is the InChIKey of LJBXEBAMTWGBDQ-UHFFFAOYSA-N?

The InChIKey is LJBXEBAMTWGBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F3N3O4/c1-24-16-25(18-26(17-24)43(44,45)46)31-10-15-41(48-37-11-6-27(50-2)19-32(37)33-20-28(51-3)7-12-38(33)48)36(23-47)42(31)49-39-13-8-29(52-4)21-34(39)35-22-30(53-5)9-14-40(35)49/h6-22H,1-5H3.

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

LJBXEBAMTWGBDQ-UHFFFAOYSA-N has a molecular weight of 711.74 g/mol, XLogP of 10.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for LJBXEBAMTWGBDQ-UHFFFAOYSA-N is sourced from PubChem (CID 134295554), 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 134295554 — identifiers, structure, computed properties (public domain)

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