2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

C52H26F12N4 — CID 134293034

IUPAC2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)cc(-c2ccncc2)cc1-n1c2ccccc2c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc21
InChIInChI=1S/C52H26F12N4/c53-49(54,55)32-11-15-34(41(25-32)51(59,60)61)29-9-13-38-36-5-1-3-7-43(36)67(45(38)21-29)47-23-31(28-17-19-66-20-18-28)24-48(40(47)27-65)68-44-8-4-2-6-37(44)39-14-10-30(22-46(39)68)35-16-12-33(50(56,57)58)26-42(35)52(62,63)64/h1-26H
InChIKeyPQOKQUVPCFZIPO-UHFFFAOYSA-N
MW934.78 g/mol
LogP16.22
Rot. Bonds5

About 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (PubChem CID 134293034) has the molecular formula C52H26F12N4 and a molecular weight of 934.78 g/mol. Its IUPAC name is 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
PubChem CID134293034
Molecular FormulaC52H26F12N4
Molecular Weight934.78 g/mol
Exact Mass934.20
IUPAC Name2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)cc(-c2ccncc2)cc1-n1c2ccccc2c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc21
InChIInChI=1S/C52H26F12N4/c53-49(54,55)32-11-15-34(41(25-32)51(59,60)61)29-9-13-38-36-5-1-3-7-43(36)67(45(38)21-29)47-23-31(28-17-19-66-20-18-28)24-48(40(47)27-65)68-44-8-4-2-6-37(44)39-14-10-30(22-46(39)68)35-16-12-33(50(56,57)58)26-42(35)52(62,63)64/h1-26H
InChIKeyPQOKQUVPCFZIPO-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 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (CID 134293034) is 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is N#Cc1c(-n2c3ccccc3c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc32)cc(-c2ccncc2)cc1-n1c2ccccc2c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc21.
What is the InChIKey of 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The InChIKey is PQOKQUVPCFZIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26F12N4/c53-49(54,55)32-11-15-34(41(25-32)51(59,60)61)29-9-13-38-36-5-1-3-7-43(36)67(45(38)21-29)47-23-31(28-17-19-66-20-18-28)24-48(40(47)27-65)68-44-8-4-2-6-37(44)39-14-10-30(22-46(39)68)35-16-12-33(50(56,57)58)26-42(35)52(62,63)64/h1-26H.
What are the key properties of 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
2,6-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 2,6-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134293034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).