YUPSWMOKSJOCCS-UHFFFAOYSA-N

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

C₄₆H₂₆F₆N₆ — CID 142502077

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

IUPAC3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole

SMILESFC(F)(F)c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc2C(F)(F)F)c1

InChIInChI=1S/C46H26F6N6/c47-45(48,49)30-9-5-8-27(22-30)33-25-41(57-37-12-3-1-10-31(37)34-23-28(14-16-39(34)57)43-53-18-6-19-54-43)42(26-36(33)46(50,51)52)58-38-13-4-2-11-32(38)35-24-29(15-17-40(35)58)44-55-20-7-21-56-44/h1-26H

InChIKeyYUPSWMOKSJOCCS-UHFFFAOYSA-N

MW776.74 g/mol

LogP12.50

Rot. Bonds5

About YUPSWMOKSJOCCS-UHFFFAOYSA-N

YUPSWMOKSJOCCS-UHFFFAOYSA-N (PubChem CID 142502077) has the molecular formula C₄₆H₂₆F₆N₆ and a molecular weight of 776.74 g/mol. Its IUPAC name is 3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name	YUPSWMOKSJOCCS-UHFFFAOYSA-N
PubChem CID	142502077
Molecular Formula	C₄₆H₂₆F₆N₆
Molecular Weight	776.74 g/mol
Exact Mass	776.21
IUPAC Name	3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole
SMILES	FC(F)(F)c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc2C(F)(F)F)c1
InChI	InChI=1S/C46H26F6N6/c47-45(48,49)30-9-5-8-27(22-30)33-25-41(57-37-12-3-1-10-31(37)34-23-28(14-16-39(34)57)43-53-18-6-19-54-43)42(26-36(33)46(50,51)52)58-38-13-4-2-11-32(38)35-24-29(15-17-40(35)58)44-55-20-7-21-56-44/h1-26H
InChIKey	YUPSWMOKSJOCCS-UHFFFAOYSA-N
XLogP	12.50
TPSA	61.42 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.74
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of YUPSWMOKSJOCCS-UHFFFAOYSA-N (CID 142502077) is 3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole.

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

The canonical SMILES for YUPSWMOKSJOCCS-UHFFFAOYSA-N is FC(F)(F)c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc2C(F)(F)F)c1.

What is the InChIKey of YUPSWMOKSJOCCS-UHFFFAOYSA-N?

The InChIKey is YUPSWMOKSJOCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26F6N6/c47-45(48,49)30-9-5-8-27(22-30)33-25-41(57-37-12-3-1-10-31(37)34-23-28(14-16-39(34)57)43-53-18-6-19-54-43)42(26-36(33)46(50,51)52)58-38-13-4-2-11-32(38)35-24-29(15-17-40(35)58)44-55-20-7-21-56-44/h1-26H.

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

YUPSWMOKSJOCCS-UHFFFAOYSA-N has a molecular weight of 776.74 g/mol, XLogP of 12.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for YUPSWMOKSJOCCS-UHFFFAOYSA-N is sourced from PubChem (CID 142502077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 142502077 — identifiers, structure, computed properties (public domain)

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