2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile

C52H26F12N4 — CID 142452355

IUPAC2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)ncc1-n1c2ccccc2c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21
InChIInChI=1S/C52H26F12N4/c53-49(54,55)31-15-17-34(41(23-31)51(59,60)61)28-13-19-45-38(21-28)36-9-3-5-11-43(36)67(45)47-27-66-48(25-40(47)33-8-2-1-7-30(33)26-65)68-44-12-6-4-10-37(44)39-22-29(14-20-46(39)68)35-18-16-32(50(56,57)58)24-42(35)52(62,63)64/h1-25,27H
InChIKeyQXVXTYXQGQYVAI-UHFFFAOYSA-N
MW934.78 g/mol
LogP16.22
Rot. Bonds5

About 2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile

2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile (PubChem CID 142452355) has the molecular formula C52H26F12N4 and a molecular weight of 934.78 g/mol. Its IUPAC name is 2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
PubChem CID142452355
Molecular FormulaC52H26F12N4
Molecular Weight934.78 g/mol
Exact Mass934.20
IUPAC Name2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)ncc1-n1c2ccccc2c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21
InChIInChI=1S/C52H26F12N4/c53-49(54,55)31-15-17-34(41(23-31)51(59,60)61)28-13-19-45-38(21-28)36-9-3-5-11-43(36)67(45)47-27-66-48(25-40(47)33-8-2-1-7-30(33)26-65)68-44-12-6-4-10-37(44)39-22-29(14-20-46(39)68)35-18-16-32(50(56,57)58)24-42(35)52(62,63)64/h1-25,27H
InChIKeyQXVXTYXQGQYVAI-UHFFFAOYSA-N
XLogP16.22
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.78
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile (CID 142452355) is 2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile is N#Cc1ccccc1-c1cc(-n2c3ccccc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)ncc1-n1c2ccccc2c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21.
What is the InChIKey of 2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile?
The InChIKey is QXVXTYXQGQYVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26F12N4/c53-49(54,55)31-15-17-34(41(23-31)51(59,60)61)28-13-19-45-38(21-28)36-9-3-5-11-43(36)67(45)47-27-66-48(25-40(47)33-8-2-1-7-30(33)26-65)68-44-12-6-4-10-37(44)39-22-29(14-20-46(39)68)35-18-16-32(50(56,57)58)24-42(35)52(62,63)64/h1-25,27H.
What are the key properties of 2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile?
2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile has a molecular weight of 934.78 g/mol, XLogP of 16.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 142452355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).