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

C52H26F12N4 — CID 134292683

IUPAC3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c(-c2ccncc2)c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c1
InChIInChI=1S/C52H26F12N4/c53-49(54,55)32-11-15-34(40(25-32)51(59,60)61)30-9-13-38-36-5-1-3-7-42(36)67(44(38)23-30)46-21-28(27-65)22-47(48(46)29-17-19-66-20-18-29)68-43-8-4-2-6-37(43)39-14-10-31(24-45(39)68)35-16-12-33(50(56,57)58)26-41(35)52(62,63)64/h1-26H
InChIKeyFIVHNENXHPVPFX-UHFFFAOYSA-N
MW934.78 g/mol
LogP16.22
Rot. Bonds5

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

3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (PubChem CID 134292683) has the molecular formula C52H26F12N4 and a molecular weight of 934.78 g/mol. Its IUPAC name is 3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
PubChem CID134292683
Molecular FormulaC52H26F12N4
Molecular Weight934.78 g/mol
Exact Mass934.20
IUPAC Name3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c(-c2ccncc2)c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c1
InChIInChI=1S/C52H26F12N4/c53-49(54,55)32-11-15-34(40(25-32)51(59,60)61)30-9-13-38-36-5-1-3-7-42(36)67(44(38)23-30)46-21-28(27-65)22-47(48(46)29-17-19-66-20-18-29)68-43-8-4-2-6-37(43)39-14-10-31(24-45(39)68)35-16-12-33(50(56,57)58)26-41(35)52(62,63)64/h1-26H
InChIKeyFIVHNENXHPVPFX-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 3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (CID 134292683) is 3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is N#Cc1cc(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c(-c2ccncc2)c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)c1.
What is the InChIKey of 3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The InChIKey is FIVHNENXHPVPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26F12N4/c53-49(54,55)32-11-15-34(40(25-32)51(59,60)61)30-9-13-38-36-5-1-3-7-42(36)67(44(38)23-30)46-21-28(27-65)22-47(48(46)29-17-19-66-20-18-29)68-43-8-4-2-6-37(43)39-14-10-31(24-45(39)68)35-16-12-33(50(56,57)58)26-41(35)52(62,63)64/h1-26H.
What are the key properties of 3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile 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 3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134292683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).